Information card for entry 2235442

Structure parameters

• Chemical name: Bicyclo[2.2.1]hept-2-en-7-yl 4-bromobenzoate
• Formula: C14 H13 Br O2
• Calculated formula: C14 H13 Br O2
• SMILES: Brc1ccc(C(=O)OC2[C@@H]3C=C[C@H]2CC3)cc1
• Title of publication: Bicyclo[2.2.1]hept-2-en-7-yl 4-bromobenzoate
• Authors of publication: Lloyd, Barry A.; Arif, Atta M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2209
• a: 14.0633 ± 0.0002 Å
• b: 10.0488 ± 0.0001 Å
• c: 8.6668 ± 0.0001 Å
• α: 90°
• β: 100.072 ± 0.0007°
• γ: 90°
• Cell volume: 1205.91 ± 0.03 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.0245
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes