Information card for entry 1508751

Structure parameters

• Formula: C32 H44 N2 O8 S2
• Calculated formula: C32 H44 N2 O8 S2
• SMILES: S(=O)(=O)(N(CCN(S(=O)(=O)c1ccc(cc1)C)CC(=C)C(=O)OC(C)(C)C)CC(=C)C(=O)OC(C)(C)C)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: 25.058 ± 0.009 Å
• b: 12.865 ± 0.004 Å
• c: 11.153 ± 0.004 Å
• α: 90°
• β: 109.43 ± 0.04°
• γ: 90°
• Cell volume: 3391 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No