Information card for entry 2223923

Structure parameters

• Chemical name: (1<i>S</i>*,4a<i>R</i>*,5<i>S</i>*,6<i>S</i>*,8a<i>R</i>*)-3-Benzyl- 1-methyl-5,6-diphenyl-3,4,4a,5,6,8a-hexahydro-1<i>H</i>-2,3-benzoxazin-4-one
• Formula: C28 H27 N O2
• Calculated formula: C28 H27 N O2
• SMILES: O=C1N(O[C@H]([C@H]2[C@H]1[C@H]([C@H](C=C2)c1ccccc1)c1ccccc1)C)Cc1ccccc1.O=C1N(O[C@@H]([C@@H]2[C@@H]1[C@@H]([C@@H](C=C2)c1ccccc1)c1ccccc1)C)Cc1ccccc1
• Title of publication: (1<i>S</i>*,4a<i>R</i>*,5<i>S</i>*,6<i>S</i>*,8a<i>R</i>*)-3-Benzyl-1-methyl-5,6-diphenyl-3,4,4a,5,6,8a-hexahydro-1<i>H</i>-2,3-benzoxazin-4-one
• Authors of publication: Wang, Yan; Wu, Jin-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2930
• a: 7.9721 ± 0.0005 Å
• b: 11.0649 ± 0.0007 Å
• c: 13.578 ± 0.001 Å
• α: 78.168 ± 0.002°
• β: 73.178 ± 0.002°
• γ: 82.819 ± 0.001°
• Cell volume: 1119.35 ± 0.13 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes