Information card for entry 2019536

Structure parameters

• Chemical name: (8<i>RS</i>)-4-Amino-6-(4-chlorophenyl)-8-(2,4-dichlorothiazol-5-yl)-8,9-dihydro-7<i>H</i>-pyrimido[4,5-<i>b</i>][1,4]diazepine <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Formula: C19 H18 Cl3 N7 O S
• Calculated formula: C19 H18 Cl3 N7 O S
• SMILES: n1cnc(c2N=C(CC(Nc12)c1sc(nc1Cl)Cl)c1ccc(Cl)cc1)N.N(C=O)(C)C
• Title of publication: (8<i>RS</i>)-4-Amino-6-(4-chlorophenyl)-8-(2,4-dichlorothiazol-5-yl)-8,9-dihydro-7<i>H</i>-pyrimido[4,5-<i>b</i>][1,4]diazepine <i>N</i>,<i>N</i>-dimethylformamide monosolvate: sheets built from N—H···N and C—H···O hydrogen bonds
• Authors of publication: Ramírez, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 536 - 540
• a: 9.2934 ± 0.0006 Å
• b: 10.968 ± 0.001 Å
• c: 11.7071 ± 0.001 Å
• α: 69.61 ± 0.008°
• β: 87.45 ± 0.006°
• γ: 74.688 ± 0.006°
• Cell volume: 1077.34 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes