Information card for entry 2233281

Structure parameters

• Chemical name: 2,9,10–trimethoxydibenzo[<i>b,d</i>]oxepin–7(6<i>H</i>)–one
• Formula: C17 H16 O5
• Calculated formula: C17 H16 O5
• SMILES: c12ccc(cc1c1cc(c(cc1C(=O)CO2)OC)OC)OC
• Title of publication: 2,9,10-Trimethoxydibenzo[<i>b</i>,<i>d</i>]oxepin-7(6<i>H</i>)-one
• Authors of publication: Hou, Yan-Jun; Song, Shu-Lin; Chu, Wen-Yi; Sun, Zhi-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o204
• a: 11.5474 ± 0.001 Å
• b: 8.3776 ± 0.0007 Å
• c: 14.8801 ± 0.0013 Å
• α: 90°
• β: 93.607 ± 0.001°
• γ: 90°
• Cell volume: 1436.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes