Information card for entry 2200488

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>R</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: o576 - o577
• a: 10.4164 ± 0.0002 Å
• b: 7.5425 ± 0.0002 Å
• c: 14.4209 ± 0.0003 Å
• α: 90°
• β: 107.762 ± 0.0011°
• γ: 90°
• Cell volume: 1078.98 ± 0.04 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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: 0.1014
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes