Information card for entry 2225180

Structure parameters

• Chemical name: 3-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-1,5-dimethyl- 1,5-benzodiazepine-2,4-dione monohydrate
• Formula: C21 H23 N5 O3
• Calculated formula: C21 H23 N5 O3
• SMILES: O=C1N(c2c(N(C(=O)C1Cc1n(nnc1)Cc1ccccc1)C)cccc2)C.O
• Title of publication: 3-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione monohydrate
• 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: o633
• a: 9.6002 ± 0.0001 Å
• b: 11.9497 ± 0.0002 Å
• c: 17.086 ± 0.0002 Å
• α: 90°
• β: 92.527 ± 0.001°
• γ: 90°
• Cell volume: 1958.19 ± 0.04 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes