Information card for entry 2202053

Structure parameters

• Chemical name: 2-Amino-4-(4-chlorophenylthio)-5-phenyl-6-(1-piperidyl)pyrimidine
• Formula: C21 H21 Cl N4 S
• Calculated formula: C21 H21 Cl N4 S
• SMILES: n1c(N)nc(c(c1N1CCCCC1)c1ccccc1)Sc1ccc(Cl)cc1
• Title of publication: 2-Amino-4-(4-chlorophenylthio)-5-phenyl-6-(1-piperidyl)pyrimidine
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o222 - o224
• a: 14.645 ± 0.003 Å
• b: 6.4302 ± 0.0013 Å
• c: 20.954 ± 0.004 Å
• α: 90°
• β: 98.67 ± 0.03°
• γ: 90°
• Cell volume: 1950.7 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes