Information card for entry 2200499

Structure parameters

• Chemical name: trans-5,6a-Dihydro-5-phenylisoindolo[1,2-b]benz[1,3]oxazepin-11-one
• Formula: C22 H17 N O2
• Calculated formula: C22 H17 N O2
• SMILES: N12C(=O)c3ccccc3[C@@H]1O[C@H](c1ccccc1C2)c1ccccc1.N12C(=O)c3ccccc3[C@H]1O[C@@H](c1ccccc1C2)c1ccccc1
• Title of publication: <i>trans</i>-5,6a-Dihydro-5-phenylisoindolo[1,2-<i>b</i>]benz[1,3]oxazepin-11-one
• Authors of publication: Viktor Kettmann; Jan Lokaj; Christoph Kratky; Stefan Marchalin; Jana Sikoraiova
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o612 - o614
• a: 10.799 ± 0.003 Å
• b: 12.113 ± 0.004 Å
• c: 13.775 ± 0.004 Å
• α: 104.47 ± 0.04°
• β: 99.4 ± 0.03°
• γ: 101.26 ± 0.05°
• Cell volume: 1667.9 ± 1 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: 0.0999
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.1939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes