Information card for entry 2240058

Structure parameters

• Chemical name: Methyl 3-phenyl-1,3,4,5-tetrahydro-2-benzoxepine-4-carboxylate
• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: c12ccccc1n1C[C@@H](C(=O)OC)[C@H](c3ccccc3)OCc1n2.c12ccccc1n1C[C@H](C(=O)OC)[C@@H](c3ccccc3)OCc1n2
• Title of publication: Crystal structures of methyl 3-phenyl-4,5-dihydro-1<i>H</i>,3<i>H</i>-benzo[4,5]imidazo[2,1-<i>c</i>][1,4]oxazepine-4-carboxylate and methyl 1-methyl-3-phenyl-4,5-dihydro-1<i>H</i>,3<i>H</i>-benzo[4,5]imidazo[2,1-<i>c</i>][1,4]oxazepine-4-carboxylate
• Authors of publication: Govindaraj, J.; Raja, R.; Suresh, M.; Raghunathan, R.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 316 - 318
• a: 9.9238 ± 0.0013 Å
• b: 7.3322 ± 0.001 Å
• c: 23.028 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1675.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes