Information card for entry 1549641

Structure parameters

• Formula: C35 H40 N2 O4
• Calculated formula: C35 H41 N2 O4
• SMILES: O[C@@H](C)[C@H](C(=O)Nc1c2ncccc2ccc1)[C@@H](c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c1ccc(OC)cc1
• 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: 14.151 ± 0.003 Å
• b: 14.717 ± 0.004 Å
• c: 16.184 ± 0.003 Å
• α: 90°
• β: 111.316 ± 0.006°
• γ: 90°
• Cell volume: 3139.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No