Information card for entry 2241987

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorophenyl)-5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-amine
• Formula: C13 H12 Cl N5
• Calculated formula: C13 H12 Cl N5
• SMILES: Cc1cc(C)nc2n1nc(n2)Nc1ccc(cc1)Cl
• Title of publication: Synthesis and crystal structure of <i>N</i>-(4-chlorophenyl)-5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-amine
• Authors of publication: Repich, Hlib; Orysyk, Svitlana; Savytskyi, Pavlo; Pekhnyo, Vasyl
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 35 - 37
• a: 7.064 ± 0.0001 Å
• b: 25.2362 ± 0.0004 Å
• c: 7.6494 ± 0.0001 Å
• α: 90°
• β: 113.243 ± 0.001°
• γ: 90°
• Cell volume: 1252.97 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes