Information card for entry 4128098

Structure parameters

• Formula: C14 H11 Br O4
• Calculated formula: C14 H11 Br O4
• SMILES: Brc1cc2C(=O)C[C@@H](Oc2cc1)[C@@]1(OC(=O)C=C1)C
• Title of publication: Direct Enantio- and Diastereoselective Vinylogous Addition of Butenolides to Chromones Catalyzed by Zn-ProPhenol.
• Authors of publication: Trost, Barry M.; Gnanamani, Elumalai; Kalnmals, Christopher A.; Hung, Chao-I Joey; Tracy, Jacob S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 4
• Pages of publication: 1489 - 1493
• a: 6.6127 ± 0.0005 Å
• b: 8.2896 ± 0.0005 Å
• c: 24.1826 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1325.61 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No