Information card for entry 2237320

Structure parameters

• Chemical name: <i>endo</i>,<i>endo</i>-Tetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca- 9-en-<i>anti</i>-11-yl 4-bromobenzoate
• Formula: C19 H19 Br O2
• Calculated formula: C19 H19 Br O2
• SMILES: Brc1ccc(C(=O)OC2[C@H]3[C@@H]4[C@@H]5CC[C@H]([C@@H]4[C@@H]2C=C3)C5)cc1
• Title of publication: <i>endo</i>,<i>endo</i>-Tetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca-9-en-<i>anti</i>-11-yl 4-bromobenzoate
• Authors of publication: Lloyd, Barry A.; Arif, Atta M.; Coots, Robert J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o202 - o203
• a: 13.2569 ± 0.0002 Å
• b: 10.5045 ± 0.0002 Å
• c: 12.2039 ± 0.0002 Å
• α: 90°
• β: 116.012 ± 0.0009°
• γ: 90°
• Cell volume: 1527.32 ± 0.05 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: 0.0452
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes