Information card for entry 2005221

Structure parameters

• Common name: N-p-Tolyl-2-chloro-5-p-tolouylamino-4-p-tolylamino-6-pyrimidinecarboxyamide
• Chemical name: N-p-Tolyl-2-chloro-5-p-tolouylamino-4-p-tolylamino-6-pyrimidinecarboxyamide
• Formula: C27 H24 Cl N5 O2
• Calculated formula: C27 H24 Cl N5 O2
• SMILES: Clc1nc(c(c(n1)Nc1ccc(cc1)C)NC(=O)c1ccc(cc1)C)C(=O)Nc1ccc(cc1)C
• Title of publication: Orthorhombic and Triclinic Forms of 2-Chloro-5-<i>p</i>-toluoylamino-<i>N</i>-<i>p</i>-tolyl-4-<i>p</i>-tolylamino-6-pyrimidinecarboxamide and 2-Chloro-5-(<i>p</i>-chlorobenzoylamino)-<i>N</i>-<i>p</i>-tolyl-4-<i>p</i>-tolylamino-6-pyrimidinecarboxamide
• Authors of publication: Mazurek, J.; Lis, T.; Jasztold-Howorko, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2106 - 2111
• a: 11.851 ± 0.006 Å
• b: 15.298 ± 0.009 Å
• c: 27.35 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4958 ± 5 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.1161
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No