Information card for entry 2203261

Structure parameters

• Formula: C30 H46 O3
• Calculated formula: C30 H46 O3
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C1CCC(CC1)CCCC)C)C
• Title of publication: Potential injectable contraceptive steroids: testosterone buciclate
• Authors of publication: Alcock, Nathaniel W.; Sanders, Karen J.; Rodger, Alison
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o348 - o349
• a: 6.2987 ± 0.0013 Å
• b: 10.5 ± 0.002 Å
• c: 39.68 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2624.3 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• 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: 0.1263
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes