Information card for entry 2011963

Structure parameters

• Chemical name: (-)-3,6-Dioxo-5β-cholanic acid
• Formula: C24 H37 O4.5
• Calculated formula: C24 H36.5 O4.5
• SMILES: O=C1CC[C@]2([C@@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CC[C](O)O)C)C.O
• Title of publication: ({-})-3,6-Dioxo-5β-cholanic acid: hydrogen bonding in the hemihydrate of a steroidal diketo acid
• Authors of publication: Thompson, Hugh W.; Lalancette, Roger A.; Brunskill, Andrew P. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 632 - 633
• a: 13.144 ± 0.003 Å
• b: 7.75 ± 0.002 Å
• c: 22.415 ± 0.005 Å
• α: 90°
• β: 100.87 ± 0.01°
• γ: 90°
• Cell volume: 2242.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.109
• 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