Information card for entry 2233949

Structure parameters

• Chemical name: 6,6'-Dimethyl-2,2'-[1,3-diazinane-1,3-diylbis(methylene)]diphenol
• Formula: C20 H26 N2 O2
• Calculated formula: C20 H26 N2 O2
• SMILES: Oc1c(CN2CN(CCC2)Cc2c(O)c(ccc2)C)cccc1C
• Title of publication: 6,6'-Dimethyl-2,2'-[1,3-diazinane-1,3-diylbis(methylene)]diphenol
• Authors of publication: Rivera, Augusto; González, Derly Marcela; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o698 - o699
• a: 31.2788 ± 0.0005 Å
• b: 9.7215 ± 0.0001 Å
• c: 12.4508 ± 0.0002 Å
• α: 90°
• β: 107.936 ± 0.002°
• γ: 90°
• Cell volume: 3602 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.04
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes