Information card for entry 2000802

Structure parameters

• Chemical name: 16-(p-butoxybenzylidene)androsta-1,4-diene-3,17-dione
• Formula: C30 H36 O3
• Calculated formula: C30 H36 O3
• SMILES: CCCCOc1ccc(cc1)/C=C1\C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• Title of publication: 16-(<i>p</i>-Butoxybenzylidene)androsta-1,4-diene-3,17-dione
• Authors of publication: Ogawa, K.; Yoshimura, S.; Kaji, M.; Kagawa, H.; Kakuta, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 7
• Pages of publication: 1359 - 1361
• a: 10.928 ± 0.004 Å
• b: 37.398 ± 0.004 Å
• c: 6.139 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508.9 ± 1.9 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.057
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for all reflections: 2.441
• Goodness-of-fit parameter for significantly intense reflections: 2.58
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No