Information card for entry 1517357

Structure parameters

• Formula: C18 H17 Br O3
• Calculated formula: C18 H17 Br O3
• SMILES: Brc1ccc(C(=O)OC[C@@H]2O[C@@]2(c2ccccc2)CC)cc1
• Title of publication: Function-Oriented Investigations of a Peptide-Based Catalyst that Mediates Enantioselective Allylic Alcohol Epoxidation.
• Authors of publication: Abascal, Nadia C.; Lichtor, Phillip A.; Giuliano, Michael W.; Miller, Scott J.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4504 - 4511
• a: 8.4484 ± 0.0019 Å
• b: 6.0156 ± 0.0013 Å
• c: 16.494 ± 0.004 Å
• α: 90°
• β: 104.755 ± 0.003°
• γ: 90°
• Cell volume: 810.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No