Information card for entry 2200487

Structure parameters

• Formula: C25 H34 O3
• Calculated formula: C25 H34 O3
• SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C)\C=C\C(=O)OC)C)C
• Title of publication: (20<i>S</i>)-Methyl-3-oxochola-1,4,22-trien-24-oate
• Authors of publication: Linker, Manuela; Schürmann, Markus; Preut, Hans; Kreiser, Wolfgang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o574 - o575
• a: 10.094 ± 0.0002 Å
• b: 13.5844 ± 0.0003 Å
• c: 16.1679 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2216.96 ± 0.08 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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: 0.1294
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes