Information card for entry 4021662

Structure parameters

• Chemical name: R-2-Oxo-2-phenyl-benzo[c][1,2]thiazin-8-ol
• Formula: C14 H11 N O2 S
• Calculated formula: C14 H11 N O2 S
• SMILES: S1(=O)(=Nc2c(O)cccc2C=C1)c1ccccc1
• Title of publication: New Chiral Benzothiazine Ligand and Its Use in the Synthesis of a Chiral Receptor
• Authors of publication: Michael Harmata; Nathan L. Calkins; Russell G. Baughman; Charles L. Barnes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3650 - 3652
• a: 9.841 ± 0.0005 Å
• b: 9.841 ± 0.0005 Å
• c: 22.1322 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1856.24 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No