Information card for entry 4132359

Structure parameters

• Formula: C15 H15 Br O4
• Calculated formula: C15 H15 Br O4
• SMILES: Brc1ccc(cc1)/C=C/[C@H]1OCCC(=O)[C@@H]1C(=O)OC
• Title of publication: An Enantioselective Cross-Dehydrogenative Coupling Catalysis Approach to Substituted Tetrahydropyrans.
• Authors of publication: Lee, Ansoo; Betori, Rick C.; Crane, Erika A.; Scheidt, Karl A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6212 - 6216
• a: 8.7786 ± 0.0008 Å
• b: 8.2454 ± 0.0007 Å
• c: 10.7228 ± 0.0009 Å
• α: 90°
• β: 110.205 ± 0.004°
• γ: 90°
• Cell volume: 728.39 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.95 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: 0.0341
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No