Information card for entry 2021153

Structure parameters

• Chemical name: 6-(4-Chlorophenyl)-5-formyl-4-methylsulfanyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• Formula: C14 H9 Cl N2 O2 S
• Calculated formula: C14 H9 Cl N2 O2 S
• SMILES: c1(ccc(cc1)c1c(C=O)c(c(C#N)c(=O)[nH]1)SC)Cl
• Title of publication: Structural and optical profile of a multifunctionalized 2-pyridone derivative in a crystal engineering perspective
• Authors of publication: Joy, Monu; Anabha, E. R.; Gopi, Subash P.; Mathew, Bijo; Kumar S, Ajeesh; Mathews, Annie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• a: 15.5215 ± 0.0013 Å
• b: 4.1954 ± 0.0004 Å
• c: 20.4883 ± 0.0016 Å
• α: 90°
• β: 93.139 ± 0.006°
• γ: 90°
• Cell volume: 1332.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes