Information card for entry 7150831

Structure parameters

• Formula: C15 H13 Br O4
• Calculated formula: C15 H13 Br O4
• SMILES: Brc1c2[C@H]3C=CC[C@@H]([C@H]3C(=O)Oc2ccc1)C(=O)OC.Brc1c2[C@@H]3C=CC[C@H]([C@@H]3C(=O)Oc2ccc1)C(=O)OC
• Title of publication: Controlling cis/trans-selectivity in intramolecular Diels‒Alder reactions of benzo-tethered, ester linked 1,3,9-decatrienes
• Authors of publication: Pearson, Emma L.; Willis, Anthony C.; Sherburn, Michael S.; Paddon-Row, Michael N.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 513 - 522
• a: 9.308 ± 0.0002 Å
• b: 10.106 ± 0.0002 Å
• c: 14.4185 ± 0.0003 Å
• α: 90°
• β: 95.7272 ± 0.0012°
• γ: 90°
• Cell volume: 1349.53 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0266
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for all reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0233
• Weighted residual factors for all reflections included in the refinement: 0.0233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No