Information card for entry 7154997

Structure parameters

• Formula: C19 H26 O4
• Calculated formula: C19 H26 O4
• SMILES: O=C1C[C@H]2C(CCC[C@@]2(C2=C1[C@]1(OC2=O)O[C@@H](CC1)C)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: 9.7007 ± 0.0002 Å
• b: 6.2228 ± 0.0001 Å
• c: 13.9225 ± 0.0003 Å
• α: 90°
• β: 101.87 ± 0.001°
• γ: 90°
• Cell volume: 822.47 ± 0.03 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0851
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2171
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No