Information card for entry 2236147

Structure parameters

• Chemical name: 3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) monohydrate
• Formula: C20 H26 N2 O5
• Calculated formula: C20 H26 N2 O5
• SMILES: COc1ccc2c(c1)CN(CO2)CCN1COc2c(C1)cc(cc2)OC.O
• Title of publication: 3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) monohydrate
• Authors of publication: Rivera, Augusto; Camacho, Jairo; Ríos-Motta, Jaime; Kučeraková, Monika; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2734
• a: 30.2999 ± 0.0009 Å
• b: 5.2132 ± 0.0002 Å
• c: 11.6058 ± 0.0004 Å
• α: 90°
• β: 91.153 ± 0.002°
• γ: 90°
• Cell volume: 1832.87 ± 0.11 ų
• Cell temperature: 119.9 ± 0.6 K
• Ambient diffraction temperature: 119.9 K
• Number of distinct elements: 4
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.75
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes