Information card for entry 1543179

Structure parameters

• Common name: Piperidinium 4-(4-chlorophenyl)-3-cyano-5-ethoxycarbonyl-6-methylpyridine-2-thiolate
• Chemical name: Piperidin-1-ium [4-(4-chlorophenyl)-3-cyano-5-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanide
• Formula: C21 H24 Cl N3 O2 S
• Calculated formula: C21 H24 Cl N3 O2 S
• SMILES: Clc1ccc(c2c(c([S-])nc(c2C(=O)OCC)C)C#N)cc1.[NH2+]1CCCCC1
• Title of publication: Piperidinium 4-(4-chlorophenyl)-3-cyano-5-ethoxycarbonyl-6-methylpyridine-2-thiolate
• Authors of publication: Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Bakhite, Etify A.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160651
• a: 7.2363 ± 0.0002 Å
• b: 24.26 ± 0.0007 Å
• c: 12.9049 ± 0.0004 Å
• α: 90°
• β: 105.603 ± 0.001°
• γ: 90°
• Cell volume: 2182 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes