Information card for entry 7153461

Structure parameters

• Formula: C20 H18 Cl N3 O S
• Calculated formula: C20 H18 Cl N3 O S
• SMILES: S=C1N(c2ccc(c(Cl)c2)C#N)C(=O)C[C@@H](N1[C@H](C)c1ccccc1)C
• Title of publication: Diastereoselective syntheses of 3-aryl-5-(arylalkyl)-6-methyl-1-(1-phenylethyl)thioxotetrahydropyrimidin-4(1H)-ones: a stereochemical perspective from endo and exocyclic chiral centres.
• Authors of publication: Kumar, Varun; Raghavaiah, Pallepogu; Mobin, Shaikh M.; Nair, Vipin A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4960 - 4970
• a: 7.5879 ± 0.0002 Å
• b: 10.1912 ± 0.0002 Å
• c: 24.2981 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1878.97 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No