Information card for entry 2225179

Structure parameters

• Chemical name: 3-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1,5-dimethyl- 1,5-benzodiazepine-2,4-dione
• Formula: C21 H21 N5 O2
• Calculated formula: C21 H21 N5 O2
• SMILES: O=C1N(c2c(N(C(=O)C1Cc1nnn(Cc3ccccc3)c1)C)cccc2)C
• Title of publication: 3-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
• Authors of publication: Dardouri, R.; Kandri Rodi, Y.; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o632
• a: 8.338 ± 0.0003 Å
• b: 9.1033 ± 0.0003 Å
• c: 13.4796 ± 0.0004 Å
• α: 95.385 ± 0.002°
• β: 107.84 ± 0.002°
• γ: 101.768 ± 0.002°
• Cell volume: 939.97 ± 0.06 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: 0.0775
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes