Information card for entry 4024442

Structure parameters

• Formula: C20 H16 Br F O2
• Calculated formula: C20 H16 Br F O2
• SMILES: Brc1ccc2cc(C(=O)Oc3ccccc3C[C@H](F)C)ccc2c1
• Title of publication: C-F Bond Cleavage by Intramolecular SN2 Reaction of Alkyl Fluorides with O- and N-Nucleophiles
• Authors of publication: Laijun Zhang; Wei Zhang; Jun Liu; Jinbo Hu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2850 - 2853
• a: 4.7002 ± 0.0008 Å
• b: 8.2106 ± 0.0013 Å
• c: 45.378 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1751.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1561
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No