Information card for entry 1508331

Structure parameters

• Formula: C30 H48 O4
• Calculated formula: C30 H48 O4
• SMILES: OC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2[C@]23[C@H](O)C[C@H]4[C@]([C@@]2(CC1)C3)(CC[C@@H]1[C@@]4(CC[C@@H](C1(C)C)O)C)C)C)C
• Title of publication: Ilelic Acids A and B, Two Unusual Triterpenes with a Seven-Membered Ring from Ilex latifolia.
• Authors of publication: Wang, Cun-Qin; Wang, Lei; Fan, Chun-Lin; Zhang, Dong-Mei; Huang, Xiao-Jun; Jiang, Ren-Wang; Bai, Liang-Liang; Shi, Jun-Min; Wang, Ying; Ye, Wen-Cai
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4102 - 4105
• a: 11.1066 ± 0.0001 Å
• b: 8.9337 ± 0.0001 Å
• c: 13.772 ± 0.0002 Å
• α: 90°
• β: 100.615 ± 0.001°
• γ: 90°
• Cell volume: 1343.11 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0508
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No