Information card for entry 2010647

Structure parameters

• Chemical name: 8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5(6H)-one
• Formula: C16 H11 Cl N4 O
• Calculated formula: C16 H11 Cl N4 O
• SMILES: c1nnc2CC(=O)N(c3cc(ccc3n12)Cl)c1ccccc1
• Title of publication: 8-Chloro-6-phenyl-4<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepin-5(6<i>H</i>)-one
• Authors of publication: Alberto Borassi; Maria M. Carnasciali; Angelo Mugnoli; Giorgio Roma
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 258 - 259
• a: 16.983 ± 0.004 Å
• b: 8.863 ± 0.002 Å
• c: 9.784 ± 0.004 Å
• α: 90°
• β: 103.67 ± 0.03°
• γ: 90°
• Cell volume: 1431 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes