Information card for entry 1542640

Structure parameters

• Formula: C28 H22 N2 O5 S
• Calculated formula: C28 H22 N2 O5 S
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)[C@H]1[C@H](c2ccccc2)C=C([C@@]21c1c(N(C2=O)C)cccc1)C(=O)OC.S1(=O)(=O)N=C(c2c1cccc2)[C@@H]1[C@@H](c2ccccc2)C=C([C@]21c1c(N(C2=O)C)cccc1)C(=O)OC
• 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: 8.28533 ± 0.00015 Å
• b: 11.53237 ± 0.00019 Å
• c: 14.1641 ± 0.0003 Å
• α: 111.2 ± 0.0017°
• β: 94.4487 ± 0.0016°
• γ: 93.4599 ± 0.0014°
• Cell volume: 1252.27 ± 0.04 ų
• Cell temperature: 290.7 ± 0.1 K
• Ambient diffraction temperature: 290.7 ± 0.1 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: 0.0381
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No