Information card for entry 7153458

Structure parameters

• Common name: triazolobenzodiazepinone
• Formula: C17 H14 N4 O
• Calculated formula: C17 H14 N4 O
• SMILES: c12c(cccc2)n2c(CN(C1=O)C)c(c1ccccc1)nn2
• Title of publication: An expedient and facile route for the general synthesis of 3-aryl substituted 1,2,3-triazolo[1,5-a][1,4]benzodiazepin-6-ones and 1,2,3-triazolo[1,5-a][1,5]benzodiazocin-7-ones.
• Authors of publication: Chowdhury, Chinmay; Sasmal, Anup Kumar; Achari, Basudeb
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4971 - 4977
• a: 13.2985 ± 0.0012 Å
• b: 7.5621 ± 0.0007 Å
• c: 14.0449 ± 0.0011 Å
• α: 90°
• β: 96.24 ± 0.004°
• γ: 90°
• Cell volume: 1404.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No