Information card for entry 2222124

Structure parameters

• Chemical name: 2'-Methylpyrazolo[4',3':16,17]androst-5-en-3β-ol
• Formula: C21 H30 N2 O
• Calculated formula: C21 H30 N2 O
• SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3Cc3c2n(nc3)C)C)C1)C
• Title of publication: 2'-Methylpyrazolo[4',3':16,17]androst-5-en-3β-ol
• Authors of publication: Zheng, Hu-ling; Xia, Peng; Chen, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1436
• a: 11.779 ± 0.004 Å
• b: 27.996 ± 0.01 Å
• c: 6.361 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2097.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes