Information card for entry 1549640

Structure parameters

• Formula: C49 H48 Br N O3
• Calculated formula: C49 H48 Br N O3
• SMILES: Brc1cc(ccc1)[C@H]([C@@H](C(=O)C)C(=O)Nc1c(c2c(cccc2c2ccccc2)c2ccccc2)cccc1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(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: 10.118 ± 0.001 Å
• b: 14.0353 ± 0.0014 Å
• c: 28.194 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4003.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No