Information card for entry 2012807

Structure parameters

• Chemical name: (+)-3,11-Dioxoandrost-4-ene-17β-carboxylic acid
• Formula: C20 H26 O4
• Calculated formula: C20 H26 O4
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)O)C)C
• Title of publication: (+)-3,11-Dioxoandrost-4-ene-17β-carboxylic acid: catemeric hydrogen bonding in a steroidal keto acid
• Authors of publication: Newman, Jacob M.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o402 - o404
• a: 6.699 ± 0.002 Å
• b: 11.409 ± 0.003 Å
• c: 11.764 ± 0.003 Å
• α: 90°
• β: 94.98 ± 0.02°
• γ: 90°
• Cell volume: 895.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes