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Crystal structure and X-ray powder diffraction data for two solid-state forms of topiroxostat

Published online by Cambridge University Press:  30 August 2022

Dier Shi ,
Jiyong Liu  and
Xiurong Hu Open the ORCID record for Xiurong Hu [Opens in a new window]
Dier Shi
Affiliation:
Department of Chemistry, Zhejiang University, Hangzhou 310027, PR China
Jiyong Liu
Affiliation:
Department of Chemistry, Zhejiang University, Hangzhou 310027, PR China
Xiurong Hu*
Affiliation:
Department of Chemistry, Zhejiang University, Hangzhou 310027, PR China
*
a)Author to whom correspondence should be addressed. Electronic mail: huxiurong@zju.edu.cn
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Abstract

X-ray powder diffraction data, unit-cell parameters, and space group for the topiroxostat form II, C13H8N6, are reported [a = 7.344(9) Å, b = 12.946(7) Å, c = 12.133(5) Å, β = 96.99(3)°, V = 1145.2(4) Å3, Z = 4, and space group P21/c]. The topiroxostat monohydrate, C13H8N6·H2O, crystallized in a triclinic system and unit-cell parameters are also reported [a = 7.422(9) Å, b = 8.552(1) Å, c = 11.193(5) Å, α = 74.85(1)°, β = 81.17(1)°, γ = 66.29(1)°, V = 627.0(6) Å3, Z = 2, and space group P-1]. In each case, all measured lines were indexed and are consistent with the corresponding space group. The single-crystal data of two solid-state forms of topiroxostat are also reported, respectively [a = 7.346(2) Å, b = 12.955(2) Å, c = 12.130(7) Å, β = 96.91(6)°, V = 1146.1(3) Å3, Z = 4, and space group P21/c] and [a = 7.418(6) Å, b = 8.532(8) Å, c = 11.183(9) Å, α = 74.807(1) °, β = 81.13(1)°, γ = 66.32(1) °, V = 624.7(6) Å3, Z = 2, and space group P-1]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data.

Keywords

X-ray powder diffraction datatopiroxostatsolid-state form
Type
New Diffraction Data
Information
Powder Diffraction , Volume 37 , Issue 3 , September 2022 , pp. 166 - 170
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Copyright
Copyright © The Author(s), 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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