Information card for entry 1549779

Structure parameters

• Chemical name: Ethyl 2-anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophene-3-carboxylate
• Formula: C25 H24 N4 O3 S
• Calculated formula: C25 H24 N4 O3 S
• SMILES: Cc1ccc(cc1)n1c(C)c(C(=O)c2c(C)c(c(Nc3ccccc3)s2)C(=O)OCC)nn1
• Title of publication: Ethyl 2-anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophene-3-carboxylate
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: x181106
• a: 8.3287 ± 0.0007 Å
• b: 13.8956 ± 0.0009 Å
• c: 20.3124 ± 0.0015 Å
• α: 90°
• β: 90.635 ± 0.008°
• γ: 90°
• Cell volume: 2350.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1577
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes