Information card for entry 1542641

Structure parameters

• Formula: C26 H21 N O4 S
• Calculated formula: C26 H21 N O4 S
• SMILES: S1(=O)(=O)N=C([C@H]2[C@@H](C(=C[C@@H]2c2ccccc2)C(=O)OC)c2ccccc2)c2ccccc12.S1(=O)(=O)N=C([C@@H]2[C@H](C(=C[C@H]2c2ccccc2)C(=O)OC)c2ccccc2)c2ccccc12
• Title of publication: α-Regioselective Asymmetric [3 + 2] Annulations of Morita-Baylis-Hillman Carbonates with Cyclic 1-Azadienes and Mechanism Elucidation.
• Authors of publication: Wang, Kai-Kai; Jin, Tian; Huang, Xin; Ouyang, Qin; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 872 - 875
• a: 15.5173 ± 0.0004 Å
• b: 9.24556 ± 0.00019 Å
• c: 15.6647 ± 0.0005 Å
• α: 90°
• β: 90.404 ± 0.002°
• γ: 90°
• Cell volume: 2247.3 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No