Information card for entry 1508750

Structure parameters

• Formula: C26 H28 N2 O6 S2
• Calculated formula: C26 H28 N2 O6 S2
• SMILES: S(=O)(=O)(N1c2ccccc2N(S(=O)(=O)c2ccc(cc2)C)CC(C1)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Phosphine-Triggered Tandem Annulation between Morita-Baylis-Hillman Carbonates and Dinucleophiles: Facile Syntheses of Oxazepanes, Thiazepanes, and Diazepanes.
• Authors of publication: Zhou, Rong; Wang, Jianfang; Duan, Chong; He, Zhengjie
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6134 - 6137
• a: 10.868 ± 0.002 Å
• b: 11.564 ± 0.002 Å
• c: 11.8448 ± 0.0019 Å
• α: 67.173 ± 0.012°
• β: 68.081 ± 0.012°
• γ: 79.23 ± 0.014°
• Cell volume: 1271.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0965
• 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