Information card for entry 2215338

Structure parameters

• Chemical name: Ethyl N-(4-methyl-2-oxo-1<i>H</i>-benzopyran-7-yl)carbamate
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: N(c1ccc2c(cc(=O)oc2c1)C)C(=O)OCC
• Title of publication: Ethyl <i>N</i>-(4-methyl-2-oxo-1<i>H</i>-benzopyran-7-yl)carbamate
• Authors of publication: Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Xia, Hai-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4099 - o4099
• a: 11.366 ± 0.001 Å
• b: 24.875 ± 0.002 Å
• c: 9.075 ± 0.0011 Å
• α: 90°
• β: 112.425 ± 0.002°
• γ: 90°
• Cell volume: 2371.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1139
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes