Information card for entry 4514357

Structure parameters

• Formula: C30 H27 Br N2 O
• Calculated formula: C30 H27 Br N2 O
• SMILES: Brc1ccc([C@H]([C@H]2N(CCc3c2cccc3)c2ccccc2)C(=O)NCc2ccccc2)cc1.Brc1ccc([C@@H]([C@@H]2N(CCc3c2cccc3)c2ccccc2)C(=O)NCc2ccccc2)cc1
• Title of publication: Isothiourea-Catalyzed Enantioselective Addition of 4-Nitrophenyl Esters to Iminium Ions
• Authors of publication: Arokianathar, Jude N.; Frost, Aileen B.; Slawin, Alexandra M. Z.; Stead, Darren; Smith, Andrew D.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1153
• a: 9.92477 ± 0.00006 Å
• b: 18.1707 ± 0.00013 Å
• c: 27.0531 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4878.76 ± 0.05 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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: 0.0281
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No