Information card for entry 8107217

Structure parameters

• Formula: C30 H32 N10 O3
• Calculated formula: C30 H32 N10 O3
• Title of publication: Crystal structure of 9-(t-butyl)-3,11-dihydro-6H-pyrazolo [1,5-a]pyrrolo[3′,2′:5,6]pyrido[4,3-d]pyrimidin-6-one hemihydrate, C30H32N10O3
• Authors of publication: Song, Zhi-Qiang; Hou, Ying-Jie; Sun, Hai-Yang; Zhong, Qi-Di
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 789 - 791
• a: 10.447 ± 0.002 Å
• b: 20.13 ± 0.004 Å
• c: 14.772 ± 0.003 Å
• α: 90°
• β: 113.001 ± 0.003°
• γ: 90°
• Cell volume: 2859.5 ± 1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No