Information card for entry 2005223

Structure parameters

• Common name: N-p-Tolyl-2-chloro-5-(p-chloro)-benzoylamino-4-p-tolylamino- 6-pyrimidinecarboxyamide
• Chemical name: N-p-Tolyl-2-chloro-5-(p-chloro)-benzoylamino-4-p-tolylamino- 6-pyrimidinecarboxyamide
• Formula: C26 H21 Cl2 N5 O2
• Calculated formula: C26 H21 Cl2 N5 O2
• SMILES: Clc1nc(c(c(n1)Nc1ccc(cc1)C)NC(=O)c1ccc(cc1)Cl)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: 7.411 ± 0.002 Å
• b: 11.784 ± 0.002 Å
• c: 13.989 ± 0.004 Å
• α: 101.61 ± 0.02°
• β: 94.29 ± 0.02°
• γ: 92.15 ± 0.02°
• Cell volume: 1191.6 ± 0.5 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0504
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1232
• Weighted residual factors for significantly intense reflections: 0.1188
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No