Information card for entry 2224446

Structure parameters

• Chemical name: 1,5-Dibenzyl-3-propargyl-1,5-benzodiazepine-2,4-dione
• Formula: C26 H22 N2 O2
• Calculated formula: C26 H22 N2 O2
• SMILES: C#CCC1C(=O)N(Cc2ccccc2)c2c(N(C1=O)Cc1ccccc1)cccc2
• Title of publication: 1,5-Dibenzyl-3-propargyl-1,5-benzodiazepine-2,4-dione
• Authors of publication: Jabli, Hind; Ouazzani Chahdi, F.; Garrigues, Bernard; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3149
• a: 8.8663 ± 0.0002 Å
• b: 18.6771 ± 0.0004 Å
• c: 12.4665 ± 0.0003 Å
• α: 90°
• β: 91.154 ± 0.001°
• γ: 90°
• Cell volume: 2063.99 ± 0.08 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: 0.0498
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes