Information card for entry 7159770

Structure parameters

• Formula: C15 H15 Br O4
• Calculated formula: C15 H15 Br O4
• SMILES: Brc1ccc2O[C@H]([C@H](c2c1)CC(=O)C)/C=C/C(=O)OC.Brc1ccc2O[C@@H]([C@@H](c2c1)CC(=O)C)/C=C/C(=O)OC
• Title of publication: Non-covalent interactions in the diastereoselective synthesis of cis-2,3-dihydrobenzofurans: experimental and computational studies
• Authors of publication: Jamis-Oliva, Omar; López, Roger; Galdámez, Antonio; Gallardo-Fuentes, Sebastián; Vilches-Herrera, Marcelo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 7
• Pages of publication: 1441 - 1446
• a: 5.7333 ± 0.0003 Å
• b: 15.4063 ± 0.0008 Å
• c: 16.4742 ± 0.0009 Å
• α: 90°
• β: 93.99 ± 0.002°
• γ: 90°
• Cell volume: 1451.62 ± 0.13 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2107
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No