Information card for entry 4023037

Structure parameters

• Formula: C21 H30 O4
• Calculated formula: C21 H30 O4
• SMILES: O[C@]12CC[C@@]3([C@H](C1)CC[C@H]1[C@]23CC2(OCCO2)[C@@]2([C@@H]1CCC2=O)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: 8.3073 ± 0.0004 Å
• b: 10.3617 ± 0.0005 Å
• c: 20.5313 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1767.29 ± 0.14 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: 0.047
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No