Information card for entry 1546528

Structure parameters

• Formula: C21 H23 N O5 S
• Calculated formula: C21 H23 N O5 S
• SMILES: S(=O)(=O)(N1C(=O)C[C@H](c2ccccc2)[C@@]1(C)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)C[C@@H](c2ccccc2)[C@]1(C)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Enantioselective [3 + 2] Annulation of Enals with 2-Aminoacrylates Catalyzed by N-Heterocyclic Carbene
• Authors of publication: Li, Xing-Shuo; Zhao, Liang-Liang; Wang, Xiao-Ke; Cao, Li−Li; Shi, Xiao-Qian; Zhang, Rui; Qi, Jing
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 20.6097 ± 0.0011 Å
• b: 8.9853 ± 0.0004 Å
• c: 21.9169 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4058.7 ± 0.3 ų
• Cell temperature: 298.84 ± 0.1 K
• Ambient diffraction temperature: 298.84 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No