Information card for entry 8105543

Structure parameters

• Formula: C28 H42 N2 O2
• Calculated formula: C28 H42 N2 O2
• SMILES: O=C(NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C(=CC[C@H]4[C@@H]3CC[C@H]2C1=O)[C@@H](N(C)C)C)C)/C(=C/C)C
• Title of publication: Crystal structure of (20S)-20-(dimethylamino)-3-(tigloylamino)-5α-pregn-2,16-dien-4-one, C28H42N2O2
• Authors of publication: Huo, Shao-Jie; Wu, Ji-Chun; He, Xi-Chen; Wu, Qi-Yun; Du, Jiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 65 - 67
• a: 12.679 ± 0.003 Å
• b: 6.9067 ± 0.0014 Å
• c: 15.577 ± 0.003 Å
• α: 90°
• β: 113.821 ± 0.004°
• γ: 90°
• Cell volume: 1247.9 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No