Information card for entry 2224178

Structure parameters

• Chemical name: 2-Methyl-2,4-di-4-pyridyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine acetic acid solvate
• Formula: C22 H22 N4 O2
• Calculated formula: C22 H22 N4 O2
• SMILES: c12ccccc1NC(C)(c1ccncc1)CC(=N2)c1ccncc1.CC(=O)O
• Title of publication: 2-Methyl-2,4-di-4-pyridyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine acetic acid solvate
• Authors of publication: Wang, Shi-Chao; Hou, Qiu-Fei; Jiang, Shi-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3213
• a: 8.925 ± 0.006 Å
• b: 10.172 ± 0.008 Å
• c: 12.283 ± 0.009 Å
• α: 68.56 ± 0.03°
• β: 75.41 ± 0.03°
• γ: 88.52 ± 0.03°
• Cell volume: 1001.8 ± 1.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.2105
• 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: Yes