Information card for entry 2011487

Structure parameters

• Formula: C19 H17 Br O3
• Calculated formula: C19 H17 Br O3
• SMILES: Brc1ccc(C(=O)OC2[C@H]3[C@@H]4[C@H]5CC[C@@H]([C@@H]4[C@@H]2C=C3)C5=O)cc1
• Title of publication: A norbornenyl derivative with through-space ketone π-interaction
• Authors of publication: Lloyd, Barry A.; Arif, Atta M.; Allred, Evan L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1377 - 1379
• a: 11.3936 ± 0.0003 Å
• b: 8.2659 ± 0.0002 Å
• c: 16.984 ± 0.0005 Å
• α: 90°
• β: 90.675 ± 0.0017°
• γ: 90°
• Cell volume: 1599.41 ± 0.07 ų
• Cell temperature: 148 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes