Information card for entry 8102201

Structure parameters

• Chemical name: 2-benzyl-3-(benzylamino)-6-nitroisoindolin-1-one
• Formula: C22 H19 N3 O3
• Calculated formula: C22 H19 N3 O3
• SMILES: O=C1N(C(NCc2ccccc2)c2c1cc(N(=O)=O)cc2)Cc1ccccc1
• Title of publication: Crystal structure of 2-benzyl-3-(benzylamino)-6-nitroisoindolin-1-one, C22H19N3O3
• Authors of publication: Junyan Wang; Dave M. Johnson; Edward R. T. Tiekink
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 23
• a: 7.1365 ± 0.0017 Å
• b: 7.8158 ± 0.0009 Å
• c: 17.465 ± 0.002 Å
• α: 81.047 ± 0.015°
• β: 77.18 ± 0.02°
• γ: 75.305 ± 0.017°
• Cell volume: 913.7 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No