Information card for entry 4027324

Structure parameters

• Formula: C62 H58 B Cl6 N O2
• Calculated formula: C62 H58 B Cl6 N O2
• SMILES: [N+]1([C@H](c2c(c3c(C=1)ccc1c3cccc1)c1c(cc2)cccc1)C)[C@@H]1[C@@H](OC(OC1)(C)C)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Asymmetric Epoxidation Using Iminium Salt Organocatalysts Featuring Dynamically Controlled Atropoisomerism
• Authors of publication: Philip C. Bulman Page; Christopher J. Bartlett; Yohan Chan; David Day; Phillip Parker; Benjamin R. Buckley; Geracimos A. Rassias; Alexandra M. Z. Slawin; Steven M. Allin; Jérôme Lacour; André Pinto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6128 - 6138
• a: 11.458 ± 0.002 Å
• b: 17.247 ± 0.003 Å
• c: 27.663 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5466.7 ± 1.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.3058
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No