Information card for entry 1520302

Structure parameters

• Chemical name: syn-1,2-bis(5-bromo-2-hydroxyphenyl)-2-((diphenylmethylene)amino)ethyl acetate
• Formula: C33 H31 Br2 N O6
• Calculated formula: C33 H31 Br2 N O6
• SMILES: Brc1cc([C@@H](N=C(c2ccccc2)c2ccccc2)[C@H](OC(=O)C)c2cc(Br)ccc2O)c(O)cc1.O(C(=O)C)CC.Brc1cc([C@H](N=C(c2ccccc2)c2ccccc2)[C@@H](OC(=O)C)c2cc(Br)ccc2O)c(O)cc1.O(C(=O)C)CC
• Title of publication: Decarboxylative Generation of 2-Azaallyl Anions: 2-Iminoalcohols via a Decarboxylative Erlenmeyer Reaction.
• Authors of publication: Tang, Shaojian; Park, Jong Yeun; Yeagley, Andrew A.; Sabat, Michal; Chruma, Jason J.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2042 - 2045
• a: 18.4779 ± 0.0014 Å
• b: 9.1189 ± 0.0007 Å
• c: 19.3437 ± 0.0015 Å
• α: 90°
• β: 109.352 ± 0.001°
• γ: 90°
• Cell volume: 3075.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No