Information card for entry 7202477

Structure parameters

• Chemical name: 2-phenyl-4-p-toluoyl-3H-benzo-[b]-1,5-diazepine-4- (4-methyl phenyl-3H-benzo-[b]-1,5-diazepine
• Formula: C22 H18 N2
• Calculated formula: C22 H18 N2
• SMILES: N1=C(CC(=Nc2ccccc12)c1ccc(cc1)C)c1ccccc1
• Title of publication: A novel one-pot three-component synthesis of 2,4-disubstituted-3 H-benzo[ b][1,4]diazepines in water
• Authors of publication: Palimkar, Sanjay S.; Lahoti, Rajgopal J.; Srinivasan, Kumar V.
• Journal of publication: Green Chemistry
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 146
• a: 17.365 ± 0.0017 Å
• b: 9.9287 ± 0.001 Å
• c: 20.981 ± 0.002 Å
• α: 90°
• β: 113.4 ± 0.002°
• γ: 90°
• Cell volume: 3319.9 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No