Information card for entry 8107431

Structure parameters

• Formula: C30 H36 F2 N6 O9 S
• Calculated formula: C30 H36 F2 N6 O9 S
• Title of publication: The crystal structure of 3,4-dihydroxybenzoic acid – 3-[7-{[2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3] triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol – water (1/1/1), C30H36F2N6O9S
• Authors of publication: Xia, Ying-Fan; Lu, Rong-Bin; Sun, Wei-Jie; Lin, Shu-Ting; Zhang, Jia-Rong; Jiang, Cheng-Jun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 331 - 333
• a: 5.2364 ± 0.0008 Å
• b: 10.025 ± 0.0014 Å
• c: 59.689 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3133.4 ± 0.8 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No