Information card for entry 7250115

Structure parameters

• Chemical name: FYX-HCl-H2O
• Formula: C13 H11 Cl N6 O
• Calculated formula: C13 H11 Cl N6 O
• Title of publication: Inorganic salts of topiroxostat: metastable tautomeric form and improved pharmaceutical performance
• Authors of publication: Li, Jiangying; Ma, Haowen; Shi, Xiaoju; Jiao, Ting; Wang, Lin; Nie, Meiling; Wang, Xiaojuan; Deng, Zongwu; Zhang, Hailu
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 2534 - 2544
• a: 6.8673 ± 0.0007 Å
• b: 11.7052 ± 0.0011 Å
• c: 17.4705 ± 0.0014 Å
• α: 90°
• β: 92.559 ± 0.008°
• γ: 90°
• Cell volume: 1402.9 ± 0.2 ų
• Cell temperature: 222.97 ± 0.1 K
• Ambient diffraction temperature: 222.97 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No