Information card for entry 2109015

Structure parameters

• Common name: n-butyl ester of oleanolic acid
• Formula: C34 H56 O3
• Calculated formula: C34 H56 O3
• SMILES: C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC=C1[C@]3(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)OCCCC)C)C)(C)C)O
• 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: 6.8841 ± 0.0001 Å
• b: 12.2006 ± 0.0001 Å
• c: 17.7696 ± 0.0002 Å
• α: 90°
• β: 89.794 ± 0.001°
• γ: 90°
• Cell volume: 1492.46 ± 0.03 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: 0.0343
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes