Information card for entry 2227274

Structure parameters

• Chemical name: Ethyl {4-[(1,5-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1<i>H</i>-1,5- benzodiazepin-3-yl)methyl]-1,2,3-triazol-1-yl}acetate
• Formula: C18 H21 N5 O4
• Calculated formula: C18 H21 N5 O4
• SMILES: O=C1N(c2ccccc2N(C(=O)C1Cc1nnn(c1)CC(=O)OCC)C)C
• Title of publication: Ethyl {4-[(1,5-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-3-yl)methyl]-1,2,3-triazol-1-yl}acetate
• Authors of publication: Dardouri, Rachida; Kandri Rodi, Youssef; Ladeira, Sonia; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3039
• a: 8.5452 ± 0.0002 Å
• b: 15.9993 ± 0.0005 Å
• c: 13.9215 ± 0.0004 Å
• α: 90°
• β: 106.853 ± 0.001°
• γ: 90°
• Cell volume: 1821.56 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes