Information card for entry 2216406

Structure parameters

• Chemical name: (+/-)-3-(2,6-Dichlorophenyl)-1-phenyl-2,3-dihydro-1<i>H</i>-naphtho[1,2-\ <i>e</i>][1,3]oxazine
• Formula: C24 H17 Cl2 N O
• Calculated formula: C24 H17 Cl2 N O
• SMILES: Clc1c(c(Cl)ccc1)[C@H]1Oc2c([C@@H](N1)c1ccccc1)c1c(cc2)cccc1.Clc1c(c(Cl)ccc1)[C@@H]1Oc2c([C@H](N1)c1ccccc1)c1c(cc2)cccc1
• Title of publication: (±)-3-(2,6-Dichlorophenyl)-1-phenyl-2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine
• Authors of publication: Yin, Zhi-Gang; Qian, Heng-Yu; Chen Yu-Zhen; Feng Yu-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4626 - o4626
• a: 10.8041 ± 0.0009 Å
• b: 10.0189 ± 0.0009 Å
• c: 36.119 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3909.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes