Information card for entry 2207155

Structure parameters

• Chemical name: 1-(2-Bromo-5-methoxyphenyl)-8-chloro-6-(2-fluorophenyl)- 4H-1,2,4-triazolo[4,3-a][1,4]benzodiazepine
• Formula: C23 H15 Br Cl F N4 O
• Calculated formula: C23 H15 Br Cl F N4 O
• SMILES: c1(ccccc1C1=NCc2n(c3c1cc(cc3)Cl)c(c1c(ccc(c1)OC)Br)nn2)F
• Title of publication: 1-(2-Bromo-5-methoxyphenyl)-8-chloro-6-(2-fluorophenyl)-4<i>H</i>-1,2,4-triazolo[4,3-<i>a</i>][1,4]benzodiazepine
• Authors of publication: Harrison, William T. A.; Yathirajan, H. S.; Anilkumar, H. G.; Sarojini, B. K.; Narayana, B.; Lobo, K. G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3810 - o3812
• a: 17.0109 ± 0.0006 Å
• b: 11.5436 ± 0.0004 Å
• c: 20.6095 ± 0.0006 Å
• α: 90°
• β: 92.2816 ± 0.0017°
• γ: 90°
• Cell volume: 4043.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes