Information card for entry 1519111

Structure parameters

• Formula: C18 H24 O2
• Calculated formula: C18 H24 O2
• SMILES: [C@@H]12[C@H](CC[C@]3([C@H]1CCC3=O)C)[C@@H]1C(=CC(=O)CC1)CC2
• Title of publication: 19-nor-4-androstene-3,17-dione
• Authors of publication: Wood, Kenneth J; Fronckowiak, M; Duax, William L; Hursthouse, Michael B.; Lamond, Steven J.; Surplice, Luke
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1987
• Pages of publication: 1231
• a: 7.2921 ± 0.0015 Å
• b: 8.0475 ± 0.0016 Å
• c: 26.378 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.9 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.4215
• Weighted residual factors for all reflections included in the refinement: 0.4262
• Goodness-of-fit parameter for all reflections included in the refinement: 2.266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No