Information card for entry 1517157

Structure parameters

• Formula: C24 H29 N O2 S
• Calculated formula: C24 H29 N O2 S
• SMILES: S1(=O)(=Nc2c3[C@H](C1)[C@H](C[C@H](c3c(cc2OC)C)C=C(C)C)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: 5.4679 ± 0.0009 Å
• b: 8.3878 ± 0.0013 Å
• c: 45.772 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2099.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No