Information card for entry 4030386

Structure parameters

• Formula: C24 H19 Br Cl2 O3
• Calculated formula: C24 H19 Br Cl2 O3
• SMILES: BrCC(OC(=O)c1ccccc1)(CC(Cl)(Cl)C(=O)c1ccccc1)c1ccccc1
• Title of publication: An Unexpected 2,3-Dihydrofuran Derivative Ring Opening Initiated by Electrophilic Bromination: Scope and Mechanistic Study.
• Authors of publication: Zhao, Yi; Wong, Ying-Chieh; Yeung, Ying-Yeung
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 453
• a: 13.628 ± 0.0008 Å
• b: 13.8452 ± 0.0007 Å
• c: 12.256 ± 0.0007 Å
• α: 90°
• β: 113.57 ± 0.0019°
• γ: 90°
• Cell volume: 2119.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No