Information card for entry 2231275

Structure parameters

• Chemical name: 3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
• Formula: C20 H24 N2 O2
• Calculated formula: C20 H24 N2 O2
• SMILES: Cc1ccc2c(c1)CN(CO2)CCN1COc2c(C1)cc(cc2)C
• Title of publication: 3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
• Authors of publication: Rivera, Augusto; Camacho, Jairo; Ríos-Motta, Jaime; Pojarová, Michaela; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2028
• a: 8.5042 ± 0.0001 Å
• b: 5.8558 ± 0.0001 Å
• c: 16.5519 ± 0.0002 Å
• α: 90°
• β: 95.899 ± 0.001°
• γ: 90°
• Cell volume: 819.9 ± 0.02 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes