Information card for entry 2016758

Structure parameters

• Chemical name: 17-chloro-16-formylandrosta-5,16-dien-3β-yl acetate
• Formula: C22 H29 Cl O3
• Calculated formula: C22 H29 Cl O3
• SMILES: ClC1=C(C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)OC(=O)C)C=O
• Title of publication: Conformation of 17-chloro-16-formylandrosta-5,16-dien-3β-yl acetate and 17-chloroandrosta-5,16-dien-3β-yl acetate
• Authors of publication: Ramos Silva, Manuela; Moreira, Vânia M.; Cardoso, Cláudia; Matos Beja, Ana; Salvador, Jorge A. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o529 - o531
• a: 6.0689 ± 0.0002 Å
• b: 13.2879 ± 0.0004 Å
• c: 24.7664 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1997.24 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes