Information card for entry 1512301

Structure parameters

• Formula: C21 H36 O4
• Calculated formula: C21 H36 O4
• SMILES: O[C@H]([C@]1([C@@H](CC[C@]2(C(=C)CCC[C@H]12)C)C)C)C/C(=C/C(=O)O)C.OC
• Title of publication: Scopariusic Acid, a New Meroditerpenoid with a Unique Cyclobutane Ring Isolated from Isodon scoparius.
• Authors of publication: Zhou, Min; Zhang, Hai-Bo; Wang, Wei-Guang; Gong, Ning-Bo; Zhan, Rui; Li, Xiao-Nian; Du, Xue; Li, Li-Mei; Li, Yan; Lu, Yang; Pu, Jian-Xin; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4446 - 4449
• a: 6.819 ± 0.003 Å
• b: 7.317 ± 0.005 Å
• c: 19.999 ± 0.01 Å
• α: 90°
• β: 99.0959 ± 0.001°
• γ: 90°
• Cell volume: 985.3 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No