Information card for entry 2013866

Structure parameters

• Chemical name: 16-(4-isopropylbenzylidene)androst-4-ene-3,17-dione
• Formula: C29 H36 O2
• Calculated formula: C29 H36 O2
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C/C(=C\c1ccc(cc1)C(C)C)C2=O)C)C
• Title of publication: 16-(4-Isopropylbenzylidene)androst-4-ene-3,17-dione
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Dubey, S.; Jindal, D.P.; Linden, Anthony
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o110 - o112
• a: 6.1318 ± 0.0002 Å
• b: 17.3938 ± 0.0005 Å
• c: 22.321 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2380.65 ± 0.13 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes