Information card for entry 2109014

Structure parameters

• Common name: benzyl ester of 11-keto oleanolic acid
• Formula: C37 H52 O4
• Calculated formula: C37 H52 O4
• SMILES: [C@@]12(CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1)C)C)(C)C)O)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: 6.7857 ± 0.0002 Å
• b: 13 ± 0.0003 Å
• c: 17.8671 ± 0.0004 Å
• α: 90°
• β: 94.87 ± 0.002°
• γ: 90°
• Cell volume: 1570.44 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes