Information card for entry 1542642

Structure parameters

• Formula: C28 H24 N2 O5 S
• Calculated formula: C28 H24 N2 O5 S
• SMILES: S1(=O)(=O)N[C@@H](c2c1cccc2)[C@@H]1[C@H](C=C([C@@]21c1ccccc1N(C2=O)C)C(=O)OC)c1ccccc1
• 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: 8.797 ± 0.0012 Å
• b: 12.2522 ± 0.0017 Å
• c: 22.914 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2469.7 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No