Information card for entry 4514358

Structure parameters

• Formula: C30 H27.67 Br N2 O1.33
• Calculated formula: C30 H27 Br N2 O1.33333
• 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: 14.476 ± 0.003 Å
• b: 17.657 ± 0.004 Å
• c: 18.147 ± 0.004 Å
• α: 81.051 ± 0.014°
• β: 77.873 ± 0.012°
• γ: 82.012 ± 0.013°
• Cell volume: 4452.5 ± 1.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2852
• Residual factor for significantly intense reflections: 0.1239
• Weighted residual factors for significantly intense reflections: 0.2958
• Weighted residual factors for all reflections included in the refinement: 0.4058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No