Information card for entry 7153459

Structure parameters

• Common name: triazolobenzodiazocine
• Formula: C18 H16 N4 O
• Calculated formula: C18 H16 N4 O
• SMILES: n12nnc(c2CCN(C(=O)c2c1cccc2)C)c1ccccc1
• 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: 8.459 ± 0.004 Å
• b: 9.484 ± 0.004 Å
• c: 18.978 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1522.5 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No