Information card for entry 7153463

Structure parameters

• Formula: C27 H23 Cl2 N3 O S
• Calculated formula: C27 H23 Cl2 N3 O S
• SMILES: C1(=O)[C@@H]([C@H](C)N(C(=S)N1c1ccc(c(c1)Cl)C#N)[C@@H](c1ccccc1)C)Cc1ccc(cc1)Cl
• 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: 10.8114 ± 0.0011 Å
• b: 10.9871 ± 0.0011 Å
• c: 11.0108 ± 0.0011 Å
• α: 90°
• β: 107.048 ± 0.002°
• γ: 90°
• Cell volume: 1250.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No