Information card for entry 1517156

Structure parameters

• Formula: C19 H23 N O3 S
• Calculated formula: C19 H23 N O3 S
• SMILES: S1(=O)(=Nc2c([C@H](C1)[C@@H](CO)C)cc(cc2OC)C)c1ccccc1
• Title of publication: Benzothiazines in synthesis. Toward the synthesis of pseudopteroxazole.
• Authors of publication: Harmata, Michael; Hong, Xuechuan; Barnes, Charles L.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2201 - 2203
• a: 9.1575 ± 0.0004 Å
• b: 9.1575 ± 0.0004 Å
• c: 17.92 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1301.44 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No