Information card for entry 2012025

Structure parameters

• Chemical name: cis-6-Phenyl-4bH,6H,11H,13H-isoindolo[1,2-c]benz[2,4]oxazepin-13-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>cis</i>-6-Phenyl-4b<i>H</i>,6<i>H</i>,11<i>H</i>,13<i>H</i>-isoindolo[1,2-<i>c</i>]benz[2,4]oxazepin-13-one
• Authors of publication: Lokaj, Jan; Kettmann, Viktor; Marchalin, Stefan; Sikoraiova, Jana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 735 - 736
• a: 7.153 ± 0.003 Å
• b: 8.961 ± 0.004 Å
• c: 13.156 ± 0.007 Å
• α: 92.69 ± 0.05°
• β: 106.83 ± 0.05°
• γ: 96.79 ± 0.04°
• Cell volume: 798.6 ± 0.7 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: 0.061
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes