Information card for entry 1549642

Structure parameters

• Formula: C36 H43 N2 O6 S
• Calculated formula: C36 H43 N2 O6 S
• SMILES: S(=O)(=O)(O[C@@H]([C@H]([C@H](c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c1ccc(OC)cc1)C(=O)Nc1c2ncccc2ccc1)C)C
• Title of publication: N-Heterocyclic carbenes as chiral Brønsted base catalysts: a highly diastereo- and enantioselective 1,6-addition reaction.
• Authors of publication: Santra, Surojit; Porey, Arka; Jana, Barun; Guin, Joyram
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 30
• Pages of publication: 6446 - 6450
• a: 11.571 ± 0.003 Å
• b: 25.09 ± 0.006 Å
• c: 11.915 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3459.1 ± 1.7 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No