Information card for entry 1549075

Structure parameters

• Chemical name: 1-{2-Anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophen-3-yl}ethanone
• Formula: C24 H22 N4 O2 S
• Calculated formula: C24 H22 N4 O2 S
• SMILES: Cc1ccc(cc1)n1c(C)c(C(=O)c2c(c(c(Nc3ccccc3)s2)C(=O)C)C)nn1
• Title of publication: 1-{2-Anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophen-3-yl}ethanone
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Khidre, Rizk E.; Mostafa, Mohamed S.; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: x180402
• a: 6.2938 ± 0.0005 Å
• b: 10.9254 ± 0.0009 Å
• c: 31.229 ± 0.004 Å
• α: 90°
• β: 90.221 ± 0.008°
• γ: 90°
• Cell volume: 2147.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1285
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes