Information card for entry 1512300

Structure parameters

• Formula: C37 H56 O7
• Calculated formula: C37 H56 O7
• SMILES: O.O(C(=O)[C@H]1[C@@](C[C@H](O)[C@@]2([C@@H]3[C@](C(=C)CCC3)(CC[C@H]2C)C)C)([C@H](C(=O)O)[C@@H]1c1ccc(O)cc1)C)[C@H](CCCCC)C=C
• 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: 11.3028 ± 0.0002 Å
• b: 6.4336 ± 0.0002 Å
• c: 23.8826 ± 0.0005 Å
• α: 90°
• β: 93.676 ± 0.001°
• γ: 90°
• Cell volume: 1733.11 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No