Information card for entry 1542984

Structure parameters

• Chemical name: Ethyl 3-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-5,6-diphenylpyridazine-4-carboxylate
• Formula: C28 H25 N3 O3 S
• Calculated formula: C28 H25 N3 O3 S
• SMILES: S(c1nnc(c(c1C(=O)OCC)c1ccccc1)c1ccccc1)CC(=O)Nc1ccc(cc1)C
• Title of publication: Ethyl 3-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-5,6-diphenylpyridazine-4-carboxylate
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160479
• a: 10.2254 ± 0.0003 Å
• b: 26.6695 ± 0.0009 Å
• c: 9.921 ± 0.0003 Å
• α: 90°
• β: 110.718 ± 0.001°
• γ: 90°
• Cell volume: 2530.56 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes