Information card for entry 2231766

Structure parameters

• Chemical name: 3,15-Dimethoxy-10-methyltricyclo[9.4.0.0^2,7^]pentadeca- 1(11),2(7),3,5,9,12,14-heptaen-8-one
• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O(c1c2c(ccc1)c(C)cc(=O)c1c2c(OC)ccc1)C
• Title of publication: 3,15-Dimethoxy-10-methyltricyclo[9.4.0.0^2,7^]pentadeca-1(11),2(7),3,5,9,12,14-heptaen-8-one
• Authors of publication: Zhu, Yaomin; Yang, Jianfei; Li, Xianfei; Zhou, Le
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2282
• a: 7.6615 ± 0.001 Å
• b: 12.2005 ± 0.0016 Å
• c: 15.545 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1453.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes