Information card for entry 4033014

Structure parameters

• Formula: C34 H34 Br N3 O5
• Calculated formula: C34 H34 Br N3 O5
• SMILES: Brc1cc([C@H](NC(=O)C(C)(C)C)c2cc(c(O)cc2)C(=O)N(C)c2ccccc2)cc(c1O)C(=O)N(C)c1ccccc1
• Title of publication: Desymmetrization of Diarylmethylamido Bis(phenols) through Peptide-Catalyzed Bromination: Enantiodivergence as a Consequence of a 2 amu Alteration at an Achiral Residue within the Catalyst.
• Authors of publication: Hurtley, Anna E.; Stone, Elizabeth A.; Metrano, Anthony J.; Miller, Scott J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11326 - 11336
• a: 11.4675 ± 0.0003 Å
• b: 17.311 ± 0.0004 Å
• c: 23.6038 ± 0.0006 Å
• α: 82.207 ± 0.0018°
• β: 89.031 ± 0.002°
• γ: 82.4628 ± 0.0019°
• Cell volume: 4602.3 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No