Information card for entry 8106000

Structure parameters

• Formula: C32 H50 O4
• Calculated formula: C32 H50 O4
• SMILES: O([C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC=C2[C@@]1(CC[C@]1([C@@H]2CC(CC1)(C)C)C)C(=O)O)C)C)C(=O)C
• Title of publication: Crystal structure of (4aR,6aR,6bR,10S,12aR)-10-acetoxy-1,2,3,4, 4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a, 12b,13,14b-icosahydro-2,2,4a,6b,9,9,12a-heptamethylpicene-6a-carboxylic acid, C32H50O4
• Authors of publication: He, Kang; Wu, Tian-Tai; Shen, Lin-Yan; Fan, Lin-Lin; Ye, Jiang-Hai; Zou, Juan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1261 - 1263
• a: 14.09 ± 0.003 Å
• b: 15.642 ± 0.003 Å
• c: 25.956 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5721 ± 2 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 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: 0.0895
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No