Information card for entry 2209125

Structure parameters

• Chemical name: 16-[4-(3-Chloropropoxy)-3-methoxybenzylidene]-4-androstene-3,17-dione
• Formula: C30 H37 Cl O4
• Calculated formula: C30 H37 Cl O4
• SMILES: ClCCCOc1ccc(cc1OC)/C=C1\C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• Title of publication: 16-[4-(3-Chloropropoxy)-3-methoxybenzylidene]-4-androstene-3,17-dione
• Authors of publication: Sundar, T. V.; Parthasarathi, V.; Bansal, Ranju; Ravikumar, K.; Sridhar, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2190 - o2192
• a: 8.0046 ± 0.0004 Å
• b: 17.4763 ± 0.0009 Å
• c: 19.6133 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.7 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes