Information card for entry 7108521

Structure parameters

• Formula: C25 H23 N O3 S
• Calculated formula: C25 H23 N O3 S
• SMILES: S(=O)(=O)(N1C(=O)[C@H]([C@H](C=C1)c1ccccc1)Cc1ccccc1)c1ccc(C)cc1
• Title of publication: Highly enantioselective [4 + 2] cyclization of chloroaldehydes and 1-azadienes catalyzed by N-heterocyclic carbenes
• Authors of publication: Teng-Yue Jian; Li-Hui Sun; Song Ye
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10907
• a: 7.4766 ± 0.0015 Å
• b: 8.0156 ± 0.0016 Å
• c: 36.105 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2163.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No