Information card for entry 2224572

Structure parameters

• Chemical name: 1-(12-Azido-<i>n</i>-dodecyl)-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-triazole
• Formula: C38 H46 N8 O2
• Calculated formula: C38 H46 N8 O2
• SMILES: O=C1N(c2ccccc2N(C(=O)C1Cc1nnn(c1)CCCCCCCCCCCCN=N#N)Cc1ccccc1)Cc1ccccc1
• Title of publication: 1-(12-Azido-<i>n</i>-dodecyl)-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-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: o232
• a: 9.4269 ± 0.0002 Å
• b: 12.3304 ± 0.0003 Å
• c: 15.55 ± 0.0004 Å
• α: 101.121 ± 0.002°
• β: 92.175 ± 0.002°
• γ: 92.935 ± 0.002°
• Cell volume: 1769.11 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1255
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes