Information card for entry 2005222

Structure parameters

• Common name: N-p-Tolyl-2-chloro-5-p-toluylamino-4-p-tolylamino-6-pyrimidinecarboxyamide
• Chemical name: N-p-Tolyl-2-chloro-5-p-toluylamino-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: 7.375 ± 0.002 Å
• b: 11.888 ± 0.006 Å
• c: 14.103 ± 0.006 Å
• α: 101.34 ± 0.04°
• β: 94.75 ± 0.03°
• γ: 91.2 ± 0.03°
• Cell volume: 1207.3 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.1083
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No