Information card for entry 2241897

Structure parameters

• Chemical name: 1,2-Bis(6-bromo-3,4-dihydro-2<i>H</i>-benz[<i>e</i>][1,3]oxazin-3-yl)ethane
• Formula: C18 H18 Br2 N2 O2
• Calculated formula: C18 H18 Br2 N2 O2
• SMILES: Brc1cc2c(cc1)OCN(CCN1COc3c(C1)cc(cc3)Br)C2
• Title of publication: Crystal structure of 1,2-bis(6-bromo-3,4-dihydro-2<i>H</i>-benz[<i>e</i>][1,3]oxazin-3-yl)ethane: a bromine-containing bis-benzoxazine
• Authors of publication: Rivera, Augusto; Rojas, Jicli José'; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1645 - 1647
• a: 19.464 ± 0.002 Å
• b: 5.9444 ± 0.0007 Å
• c: 17.2225 ± 0.0019 Å
• α: 90°
• β: 121.557 ± 0.007°
• γ: 90°
• Cell volume: 1698 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes