Information card for entry 2214635

Structure parameters

• Chemical name: 3-Benzyl-6-bromo-3,4-dihydro-2H-benzo[e][1,3]oxazine
• Formula: C15 H14 Br N O
• Calculated formula: C15 H14 Br N O
• SMILES: Brc1ccc2c(c1)CN(CO2)Cc1ccccc1
• Title of publication: 3-Benzyl-6-bromo-3,4-dihydro-2<i>H</i>-benzo[<i>e</i>][1,3]oxazine
• Authors of publication: Xiu-Ling Chen; Xiang-Ju Diao; Ming-Hu Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3580 - o3580
• a: 6.2944 ± 0.0006 Å
• b: 10.7466 ± 0.001 Å
• c: 10.9927 ± 0.001 Å
• α: 65.554 ± 0.001°
• β: 78.674 ± 0.001°
• γ: 86.678 ± 0.002°
• Cell volume: 663.51 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes