Information card for entry 4023040

Structure parameters

• Formula: C25 H38 O4
• Calculated formula: C25 H38 O4
• SMILES: O=C1CC[C@@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@H]2[C@@H](C)CCC(=O)OC)C)C
• Title of publication: Enantiomeric Deoxycholic Acid: Total Synthesis, Characterization, and Preliminary Toxicity toward Colon Cancer Cell Lines
• Authors of publication: Bryson W. Katona; Nigam P. Rath; Shrikant Anant; William F. Stenson; Douglas F. Covey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9298 - 9307
• a: 9.7145 ± 0.0012 Å
• b: 7.7115 ± 0.0009 Å
• c: 14.613 ± 0.002 Å
• α: 90°
• β: 94.9 ± 0.008°
• γ: 90°
• Cell volume: 1090.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1008
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No