Information card for entry 2008250

Structure parameters

• Common name: (+)-3-Oxo-5α-cholan-24-oic Acid
• Chemical name: (+)-3-Oxo-5α-cholan-24-oic Acid
• Formula: C24 H38 O3
• Calculated formula: C24 H38 O3
• SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
• Title of publication: (+)-3-Oxo-5α-cholan-24-oic acid: catemeric hydrogen bonding in a steroidal keto acid
• Authors of publication: Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 419 - 422
• a: 10.458 ± 0.002 Å
• b: 7.619 ± 0.002 Å
• c: 13.28 ± 0.002 Å
• α: 90°
• β: 91.94 ± 0.01°
• γ: 90°
• Cell volume: 1057.5 ± 0.4 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: 0.069
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.101
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No