Information card for entry 2109016

Structure parameters

• Common name: n-butyl ester of 11-keto oleanolic acid
• Formula: C34 H54 O4
• Calculated formula: C34 H54 O4
• SMILES: O=C1[C@H]2[C@@](CC[C@H]3C([C@@H](O)CC[C@]23C)(C)C)([C@]2(C(=C1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)OCCCC)C)C
• Title of publication: Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives
• Authors of publication: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 12.1308 ± 0.0005 Å
• b: 12.7614 ± 0.0003 Å
• c: 20.027 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3100.3 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130.15 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: 0.0779
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes