Information card for entry 7154996

Structure parameters

• Formula: C20 H24 O3
• Calculated formula: C20 H24 O3
• SMILES: O1c2c3c(C=C[C@@]4(C(CC[C@]34C1=O)(C)C)C)cc(c2O)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: 12.3871 ± 0.0001 Å
• b: 10.734 ± 0.0001 Å
• c: 12.8666 ± 0.0001 Å
• α: 90°
• β: 103.68°
• γ: 90°
• Cell volume: 1662.25 ± 0.02 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: 0.0375
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No