Information card for entry 2224777

Structure parameters

• Chemical name: Ethyl 2-{4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-1<i>H</i>-1,5- benzodiazepin-3-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• Formula: C30 H29 N5 O4
• Calculated formula: C30 H29 N5 O4
• SMILES: O=C1N(c2ccccc2N(Cc2ccccc2)C(=O)C1Cc1nnn(c1)CC(=O)OCC)Cc1ccccc1
• Title of publication: Ethyl 2-{4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-3-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• Authors of publication: Jabli, Hind; Kandri Rodi, Y.; Ladeira, Sonia; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o126
• a: 14.2015 ± 0.0005 Å
• b: 10.9337 ± 0.0004 Å
• c: 17.9368 ± 0.0006 Å
• α: 90°
• β: 95.699 ± 0.002°
• γ: 90°
• Cell volume: 2771.37 ± 0.17 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.1699
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes