Information card for entry 7153838

Structure parameters

• Formula: C21 H21 N O2 S
• Calculated formula: C21 H21 N O2 S
• SMILES: S1C(N2C(=O)[C@@H](OC)[C@@H]2C(=C1c1ccccc1)c1ccccc1)(C)C.S1C(N2C(=O)[C@H](OC)[C@H]2C(=C1c1ccccc1)c1ccccc1)(C)C
• Title of publication: Multicomponent reaction for the first synthesis of 2,2-dialkyl- and 2-alkyl-2-aralkyl-5,6-diaryl-2H-1,3-thiazines as scaffolds for various 3,4-dihydro-2H-1,3-thiazine derivatives.
• Authors of publication: Brockmeyer, Fabian; Schoemaker, Robin; Schmidtmann, Marc; Martens, Jürgen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 28
• Pages of publication: 5168 - 5181
• a: 15.9577 ± 0.0007 Å
• b: 6.3713 ± 0.0003 Å
• c: 17.8868 ± 0.0008 Å
• α: 90°
• β: 97.0337 ± 0.0015°
• γ: 90°
• Cell volume: 1804.89 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No