Information card for entry 2016877

Structure parameters

• Chemical name: 2-Amino-4-methoxy-6-(2-fluorophenyl)-11<i>H</i>-pyrimido[4,5- <i>b</i>][1,4]benzodiazepine
• Formula: C18 H14 F N5 O
• Calculated formula: C18 H14 F N5 O
• SMILES: COc1nc(N)nc2c1N=C(c1c(N2)cccc1)c1ccccc1F
• Title of publication: Four 2-amino-6-aryl-4-methoxy-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,4]benzodiazepines: similar molecular structures but different crystal structures
• Authors of publication: Rodríguez, Ricaurte; Cobo, Justo; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o643 - o648
• a: 6.9115 ± 0.001 Å
• b: 12.8801 ± 0.0014 Å
• c: 16.56 ± 0.002 Å
• α: 90°
• β: 95.11 ± 0.01°
• γ: 90°
• Cell volume: 1468.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No