Information card for entry 7154998

Structure parameters

• Formula: C20 H26 O5
• Calculated formula: C20 H26 O5
• SMILES: O=C1C[C@H]2C(CCC[C@@]2(C2=C1[C@@H](OC2=O)[C@@]1(C[C@@H]1C)C(=O)O)C)(C)C
• Title of publication: Abietane diterpenoids from Caryopteris incana (Thunb.) Miq.
• Authors of publication: Zhao, Sen-Miao; Chou, Gui-Xin; Yang, Qing-Shan; Wang, Wei; Zhou, Jian-Li
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3510 - 3520
• a: 11.9342 ± 0.0011 Å
• b: 12.3874 ± 0.0011 Å
• c: 13.3401 ± 0.0013 Å
• α: 106.111 ± 0.005°
• β: 92.693 ± 0.005°
• γ: 95.261 ± 0.006°
• Cell volume: 1881.3 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No