Information card for entry 2007204

Structure parameters

• Chemical name: 1-benzoyl-2,3,4a,6-tetraphenyl-4a,5,6,7-tetrahydro-1H-[1,3]oxazino[3,2-a] [1,5]benzodiazepin-1-one
• Formula: C43 H32 N2 O3
• Calculated formula: C43 H32 N2 O3
• SMILES: O=C(N1c2ccccc2N2[C@](OC(=C(C2=O)c2ccccc2)c2ccccc2)(C[C@@H]1c1ccccc1)c1ccccc1)c1ccccc1.O=C(N1c2ccccc2N2[C@@](OC(=C(C2=O)c2ccccc2)c2ccccc2)(C[C@H]1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: 7-Benzoyl-2,3,4a,6-tetraphenyl-4a,5,6,7-tetrahydro-1<i>H</i>-[1,3]oxazino[3,2-<i>a</i>][1,5]benzodiazepin-1-one
• Authors of publication: Xu, Jiaxi; Jin, Sheng; Zhang, Zeying; Mak, Thomas C. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 666 - 668
• a: 9.346 ± 0.001 Å
• b: 14.441 ± 0.001 Å
• c: 24.524 ± 0.002 Å
• α: 90 ± 0.01°
• β: 97.13 ± 0.01°
• γ: 94.55 ± 0.01°
• Cell volume: 3273.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2057
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections: 0.179
• Weighted residual factors for significantly intense reflections: 0.113
• Goodness-of-fit parameter for all reflections: 0.973
• Goodness-of-fit parameter for significantly intense reflections: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No