Information card for entry 1543041

Structure parameters

• Chemical name: Ethyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-sulfanylidene-1,6-dihydropyridine-3-carboxylate
• Formula: C16 H13 Cl N2 O2 S
• Calculated formula: C16 H13 Cl N2 O2 S
• SMILES: Clc1ccc(c2c(c(=S)[nH]c(c2C(=O)OCC)C)C#N)cc1
• Title of publication: Ethyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-sulfanylidene-1,6-dihydropyridine-3-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: 4
• Pages of publication: x160531
• a: 5.9498 ± 0.0002 Å
• b: 8.0999 ± 0.0002 Å
• c: 16.3919 ± 0.0004 Å
• α: 85.99 ± 0.001°
• β: 81.41 ± 0.001°
• γ: 82.294 ± 0.001°
• Cell volume: 773.05 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes