The crystal structure of Form A of dequalinium chloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Dequalinium chloride Form A crystallizes in space group P42212 (#94) with a = 26.2671(8), c = 9.1119(4) Å, V = 6,286.9(4) Å3, and Z = 8 at 298 K. Despite the conventional representation of the cation, the ring N atoms are not positively charged. The positive charges are distributed on the ring carbon atoms ortho and para to these N atoms. The central decyl chain conformation is more kinked than the all-trans that might be expected in the solid state, but contains only one unusual torsion angle. The crystal structure consists of an array of dequalinium cations, with chloride anions located in regions between the cations. There are short stacks of roughly parallel rings in multiple directions. There is only one classical hydrogen bond in the structure, N–H···Cl between one of the amino groups and one of the chloride anions. Several C–H···Cl hydrogen bonds are prominent, involving ring, chain, and methyl hydrogen atoms as donors. Particularly noteworthy are the hydrogen bonds from the first and second C atoms at each end of the decyl chain. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of protriptyline hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Protriptyline hydrochloride crystallizes in space group P21/n (#14) with a = 10.10772(19), b = 32.0908(6), c = 10.45302(21) Å, β = 92.8748(10)°, V = 3,386.33(15) Å3, and Z = 8 at 298 K. The crystal structure contains the expected N–H···Cl hydrogen bonds, which link the cations and anions into crankshaft-shaped chains along the c-axis. The cations and the anions form layers parallel to the ac-plane, with van der Waals interactions between the layers. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of racemic afoxolaner has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Afoxolaner crystallizes in space group P21/a (#14) with a = 9.6014(6), b = 14.0100(11), c = 39.477(10) Å, β = 94.389(7)°, V = 5,294.7(17) Å3, and Z = 8 at 298 K. The crystal structure consists of layers of molecules parallel to the ab-plane. The boundaries of the layers are rich in halogens. Within the layers, there is parallel stacking of rings along both the a- and b-axes. Two classical N–H···O hydrogen bonds link the two independent molecules into dimers. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of a new form of racemic reboxetine mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Reboxetine mesylate crystallizes in space group P21/c (#14) with a = 14.3054(8), b = 18.0341(4), c = 16.7924(11) Å, β = 113.4470(17)°, V = 3,974.47(19) Å3, and Z = 8 at 298 K. The crystal structure consists of double columns of anions and cations along the a-axis. Strong N–H···O hydrogen bonds link the cations and anions into zig-zag chains along the a-axis. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of tafamidis has been independently resolved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Tafamidis crystallizes in space group P21/c (#14) with a = 3.787093(6), b = 14.97910(4), c = 22.93751(7) Å, β = 90.92672(19)°, V = 1,301.012(4) Å3, and Z = 4 at 295 K. The crystal structure consists of stacks of molecules along the a-axis. The molecules are inclined to this axis; the mean plane is (−4, 2, 11). Strong centrosymmetric O–H⋅⋅⋅O hydrogen bonds exist between carboxylic acid groups. The molecules are linked along the b-axis by C–H⋅⋅⋅N hydrogen bonds. Two C–H⋅⋅⋅Cl hydrogen bonds also contribute to the lattice energy. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of quizartinib hydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Quizartinib hydrate crystallizes in space group P-1 (#2) with a = 13.9133(9), b = 17.877(3), c = 19.8459(30) Å, α = 115.080(5), β = 93.768(5), γ = 100.831(5)°, V = 4,332.1(6) Å3, and Z = 6 at 298 K. In the complex crystal structure, the molecules are generally oriented parallel to the (110) plane. Two of the independent molecules are linked into dimers by N–H···O or N–H···N hydrogen bonds. Each molecule exhibits a unique pattern of C–H···O, C–H···N, or C–H···S hydrogen bonds. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of cabotegravir has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Cabotegravir crystallizes in space group P21212 (#18) with a = 31.4706(11), b = 13.4934(3), c = 8.43811(12) Å, V = 3,583.201(18) Å3, and Z = 8 at 298 K. The crystal structure consists of stacks of roughly parallel molecules along the c-axis. The molecules form layers parallel to the bc-plane. O–H···O hydrogen bonds link one of the two independent molecules into chains along the b-axis. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of repotrectinib has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Repotrectinib crystallizes in the space group P212121 (#19) with a = 9.27406(5), b = 11.60810(8), c = 15.63623(8) Å, V = 1,683.306(20) Å3, and Z = 4 at 298 K. The crystal structure consists of stacks of V-shaped molecules along the b-axis. One amino group acts as a donor to the carbonyl group to link the molecules into chains along the a-axis with a graph set C1,1(8). The second amino group forms two intramolecular hydrogen bonds. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of delamanid has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Solution and refinement of the structure presented significant difficulties, and the result should be considered proposed or approximate. Delamanid crystallizes in the space group P212121 (#19) with a = 67.3701(18), b = 12.86400(9), c = 5.65187(12) Å, V = 4,898.19(14) Å3, and Z = 8 at 295 K. There are two independent delamanid molecules, with different conformations, which are essentially identical in energy. The crystal structure consists of layers of delamanid molecules perpendicular to the a-axis. The imidazooxazole ring systems stack along the b-axis, and the trifluoromethyl groups make up the boundaries of the corrugated layers. There are no classical hydrogen bonds in the crystal structure. Eight C–H···O and one C–H···N hydrogen bonds contribute to the lattice energy. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of iprodione has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Iprodione crystallizes in the space group P21/c (#14) with a = 15.6469(3), b = 22.8436(3), c = 8.67226(10) Å, β = 94.1303(7)°, V = 3,091.70(9) Å3, and Z = 8 at 298 K. The crystal structure contains clusters of four iprodione molecules. The only two classical N–H···O hydrogen bonds in the structure are both intramolecular. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of palovarotene has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Palovarotene crystallizes in the space group P-1 (#2) with a = 10.2914(4), b = 11.8318(7), c = 11.9210(5) Å, α = 66.2327(11), β = 82.5032(9), γ = 65.3772(9)°, V = 1,206.442(28) Å3, and Z = 2 at 298 K. The crystal structure consists of chains of O–H···N hydrogen-bonded palovarotene molecules along the <0,−1,1 > axis; the graph set is C1,1(14). The powder pattern has been submitted to the International Centre for Diffraction Data® for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of fruquintinib Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Fruquintinib Form I crystallizes in space group C2 (#5) with a = 35.4167(22), b = 3.90500(12), c = 26.9370(11) Å, β = 108.0290(22)°, V = 3,542.52(26) Å3, and Z = 8 at 298 K. The crystal structure consists of double layers of each of the two independent molecules parallel to the ab-plane. These layers stack along the short b-axis. N–H···N hydrogen bonds link the layers. Most of the C–H···N and C–H···O hydrogen bonds are intramolecular. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of anisomycin, C14H19NO4, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density theory functional techniques. Anisomycin crystallizes in the space group P212121 (#19) with a = 5.80382(4), b = 8.58149(6), c = 28.63508(26) Å, V = 1,426.183(27) Å3, and Z = 4 at 298 K. The crystal structure consists of layers of anisomycin molecules parallel to the ab-plane. The molecules form zig-zag chains of N–H···O and O–H···N hydrogen bonds along the a-axis. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

Phenelzine sulfate crystallizes in the space group P21/c (#14) with a = 20.7418(15), b = 5.51507(5), c = 20.6038(11) Å, β = 109.5490(25)°, V = 2,221.06(9) Å3, and Z = 8 (Ẓ̣′ = 2) at 298 K. The crystal structure consists of supramolecular double layers of cations and anions parallel to the bc-plane. The inner portion of the layers consists of the charged parts of the cations and the anions, whereas the outer surfaces consist of phenyl rings, with van der Waals interactions between the layers. The sulfate anions stack along the c-axis. Each N–H acts as a donor to at least one sulfate O atom, and each O atom acts as an acceptor in at least one N–H···O hydrogen bond. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of givinostat hydrochloride monohydrate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Givinostat hydrochloride monohydrate Form I crystallizes in the space group P21 (#4) with a = 7.98657(17), b = 8.20633(10), c = 18.2406(6) Å, β = 98.1069(13)°, V = 1,183.55(4) Å3, and Z = 2 at 298 K. The crystal structure consists of layers of cations and anions/water molecules parallel to the ab-plane. The cations stack along the a-axis, with the phenyl and naphthalene rings alternating in the stacks. Hydrogen bonds link the cations, anions, and water molecules in two-dimensional networks parallel to the ab-plane. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of ethynodiol diacetate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Ethynodiol diacetate crystallizes in space group P21 (#4) with a = 17.4055(12), b = 7.25631(17), c = 19.6008(14) Å, β = 116.2471(23)°, V = 2,220.33(13) Å3, and Z = 4 at 298 K. The crystal structure consists of alternating layers of the two independent molecules parallel to the (101) plane. The molecules do not interact strongly with each other, as reflected by the low density of 1.150 g/cm3. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of trametinib dimethyl sulfoxide has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Trametinib dimethyl sulfoxide crystallizes in space group P-1 (#2) with a = 10.7533(4), b = 12.6056(5), c = 12.8147(6) Å, α = 61.2830(8), β = 69.9023(11), γ = 77.8038(10)°, V = 1,428.40(3) Å3, and Z = 2 at 298 K. The crystal structure contains hydrogen-bonded trametinib and dimethyl sulfoxide (DMSO) molecules. These are arranged into layers parallel to the (101) plane. There are two strong classical hydrogen bonds in the structure. One links the trametinib and DMSO molecules. Another is an intramolecular hydrogen bond. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.

The crystal structure of niraparib tosylate monohydrate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Niraparib tosylate monohydrate Form I crystallizes in space group P-1 (#2) with a = 7.22060(7), b = 12.76475(20), c = 13.37488(16) Å, α = 88.7536(18), β = 88.0774(10), γ = 82.2609(6)°, V = 1,220.650(16) Å3, and Z = 2 at 298 K. The crystal structure consists of alternating double layers of cations and anions (including the water molecules) parallel to the ab-plane. Hydrogen bonds are prominent in the crystal structure. The water molecule acts as a donor to two different O atoms of the tosylate anion and as an acceptor from one of the H of the protonated piperidine ring. The other piperidyl N–H acts as a donor to the carbonyl group of another cation. Surprisingly, there are no cation–anion N–H···O hydrogen bonds. The amide group forms as a N–H···O hydrogen bond to the anion and an intramolecular N–H···N hydrogen bond to the indazole ring. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.

The crystal structure of aprocitentan Form A has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Aprocitentan Form A crystallizes in space group P-1 (#2) with a = 11.7381(11), b = 10.6771(12), c = 9.6624(5) Å, α = 110.4365(13), β = 92.3143(13), γ = 113.513 (2)°, V = 1,017.53(5) Å3, and Z = 2 at 298 K. The crystal structure consists of layers of aprocitentan molecules, approximately along the 1,-7,7 plane. N–H···N hydrogen bonds link the molecules within these layers. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.

The crystal structure of sparsentan has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Sparsentan crystallizes in space group P-1 (#2) with a = 11.4214(8), b = 12.0045(9), c = 14.1245(12) Å, α = 97.6230(22), β = 112.4353(16), γ = 110.2502(11)°, V = 1599.20(6) Å3, and Z = 2 at 298 K. The crystal structure consists of an isotropic packing of dimers of sparsentan molecules, linked by N–H···O=S hydrogen bonds. Several intra- and intermolecular C–H···O and C–H···N hydrogen bonds also link the molecules. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).