Information card for entry 2229154

Structure parameters

• Common name: 3-(2,4-Dimethoxyanilino)-8-methoxydibenz[<i>b</i>,<i>e</i>]oxepin- 11(6<i>H</i>)-one
• Chemical name: 6-[(2,4-dimethoxyphenyl)amino]-13-methoxy-9-oxatricyclo[9.4.0.0^3,8^]pentadeca- 1(11),3(8),4,6,12,14-hexaen-2-one
• Formula: C23 H21 N O5
• Calculated formula: C23 H21 N O5
• SMILES: c1c2COc3cc(ccc3C(=O)c2ccc1OC)Nc1c(cc(cc1)OC)OC
• Title of publication: 3-(2,4-Dimethoxyanilino)-8-methoxydibenz[<i>b</i>,<i>e</i>]oxepin-11(6<i>H</i>)-one
• Authors of publication: Baur, Benjamin; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o487
• a: 9.3277 ± 0.0009 Å
• b: 25.829 ± 0.0008 Å
• c: 7.9519 ± 0.0006 Å
• α: 90°
• β: 98.914 ± 0.003°
• γ: 90°
• Cell volume: 1892.7 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.052
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes