Information card for entry 2224571

Structure parameters

• Chemical name: 4-[(1,5-Dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin- 3-yl)methyl]-1-<i>n</i>-octyl-1<i>H</i>-1,2,3-triazole
• Formula: C34 H39 N5 O2
• Calculated formula: C34 H39 N5 O2
• SMILES: O=C1N(c2ccccc2N(C(=O)C1Cc1nnn(c1)CCCCCCCC)Cc1ccccc1)Cc1ccccc1
• Title of publication: 4-[(1,5-Dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-3-yl)methyl]-1-<i>n</i>-octyl-1<i>H</i>-1,2,3-triazole
• Authors of publication: Jabli, Hind; Ouazzani Chahdi, F.; Saffon, Natalie; 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: o231
• a: 9.1797 ± 0.0002 Å
• b: 10.4238 ± 0.0002 Å
• c: 31.4716 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3011.43 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes