Information card for entry 2243549

Structure parameters

• Chemical name: 1,7-Dimethyl-5a,6,11a,12-tetrahydrobenzo[<i>b</i>]benzo[5,6][1,4]oxazino[2,3-<i>e</i>][1,4]oxazine
• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: Cc1cccc2c1N[C@@H]1[C@H](O2)Nc2c(C)cccc2O1.Cc1cccc2c1N[C@H]1[C@@H](O2)Nc2c(C)cccc2O1
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of 1,7-dimethyl-5a,6,11a,12-tetrahydrobenzo[<i>b</i>]benzo[5,6][1,4]oxazino[2,3-<i>e</i>][1,4]oxazine
• Authors of publication: Çınar, Emine Berrin; Yeşilbağ, Semanur; Doğan, Onur Erman; Ağar, Erbil; Dege, Necmi; Saif, Eiad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1472 - 1475
• a: 24.798 ± 0.003 Å
• b: 4.7133 ± 0.0004 Å
• c: 11.533 ± 0.0014 Å
• α: 90°
• β: 106.751 ± 0.009°
• γ: 90°
• Cell volume: 1290.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1182
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes