Information card for entry 1505560

Structure parameters

• Formula: C46 H54 N2 O7 S2
• Calculated formula: C46 H54 N2 O7 S2
• SMILES: S1(=O)(=Nc2c([C@@H]([C@H]1[C@@H](CC(=O)[C@H]1S(=Nc3c([C@@H]1C=C(C)C)cc(OC)c(OC)c3C)(=O)c1ccccc1)C)C=C(C)C)cc(OC)c(OC)c2C)c1ccccc1
• Title of publication: Benzothiazines in organic synthesis. Stereoselectivity in the intermolecular Michael addition reactions of benzothiazines.
• Authors of publication: Harmata, Michael; Chen, Yugang; Barnes, Charles L.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4701 - 4704
• a: 15.0309 ± 0.0004 Å
• b: 15.0309 ± 0.0004 Å
• c: 37.985 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8581.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1551
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No