Information card for entry 4507775

Structure parameters

• Formula: C22 H18 Br N O4 S
• Calculated formula: C22 H18 Br N O4 S
• SMILES: Brc1cc2C(=O)[C@](O)(CN(S(=O)(=O)c3ccc(cc3)C)c2cc1)c1ccccc1
• Title of publication: N-Heterocyclic Carbene-Catalyzed Enantioselective Intramolecular N-Tethered Aldehyde–Ketone Benzoin Reactions
• Authors of publication: Jia, Min-Qiang; You, Shu-Li
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 622
• a: 8.6638 ± 0.001 Å
• b: 10.6945 ± 0.0012 Å
• c: 21.769 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2017 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No