Information card for entry 2009019

Structure parameters

• Chemical name: (+)-3-Oxoandrosta-1,4-diene-17β-carboxylic Acid
• Formula: C20 H26 O3
• Calculated formula: C20 H26 O3
• SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)O)C)C
• Title of publication: (+)-3-Oxoandrosta-1,4-diene-17β-carboxylic acid: catemeric hydrogen bonding in a steroidal keto acid
• Authors of publication: Thompson, Hugh W.; Lalancette, Roger A.; Brunskill, Andrew P. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1680 - 1682
• a: 6.597 ± 0.001 Å
• b: 11.468 ± 0.001 Å
• c: 11.103 ± 0.001 Å
• α: 90°
• β: 91.9 ± 0.01°
• γ: 90°
• Cell volume: 839.53 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No