Information card for entry 7217093

Structure parameters

• Formula: C15 H24 O3
• Calculated formula: C15 H24 O3
• SMILES: O[C@]1(CC[C@H]([C@@H]1[C@H]1[C@H](C1(C)C)C(=O)O)C(=C)C)C
• Title of publication: Crocrassins A and B: two novel sesquiterpenoids with an unprecedented carbon skeleton from Croton crassifolius
• Authors of publication: Zhang, Zhan-Xin; Li, Hui-Hong; Qi, Feng-Ming; Dong, Le-Le; Hai, Yang; Fan, Gai-Xia; Fei, Dong-Qing
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 57
• Pages of publication: 30059
• a: 11.231 ± 0.0005 Å
• b: 17.3234 ± 0.0007 Å
• c: 31.724 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6172.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0953
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No