Information card for entry 2015455

Structure parameters

• Chemical name: (+)-3,11-Dioxo-5α-androstanecarboxylic acid
• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O=C1CC[C@]2([C@H](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-Dioxo-5α-androstanecarboxylic acid: catemeric hydrogen bonding in a steroidal diketo acid
• Authors of publication: Kikolski, Elizabeth M.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o397 - o398
• a: 6.3684 ± 0.0001 Å
• b: 11.6102 ± 0.0001 Å
• c: 22.743 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1681.58 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes