Information card for entry 4021663

Structure parameters

• Formula: C30 H28 N O5 P S
• Calculated formula: C30 H28 N O5 P S
• SMILES: [S@]1(=O)(=Nc2c(C=C1)cccc2OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.O(CC)C(=O)C
• 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: 8.4357 ± 0.0019 Å
• b: 18.756 ± 0.004 Å
• c: 9.093 ± 0.002 Å
• α: 90°
• β: 110.79 ± 0.004°
• γ: 90°
• Cell volume: 1345 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No