Information card for entry 2225836

Structure parameters

• Chemical name: 3,3'-Ethylenebis(3,4-dihydro-6-chloro-2<i>H</i>-1,3-benzoxazine)
• Formula: C18 H18 Cl2 N2 O2
• Calculated formula: C18 H18 Cl2 N2 O2
• SMILES: Clc1ccc2c(c1)CN(CO2)CCN1COc2c(C1)cc(cc2)Cl
• Title of publication: 3,3'-Ethylenebis(3,4-dihydro-6-chloro-2<i>H</i>-1,3-benzoxazine)
• Authors of publication: Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1134
• a: 18.992 ± 0.0005 Å
• b: 5.8884 ± 0.0002 Å
• c: 17.8813 ± 0.0005 Å
• α: 90°
• β: 125.449 ± 0.004°
• γ: 90°
• Cell volume: 1629.03 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0313
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 2.26
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes