Information card for entry 7150829

Structure parameters

• Formula: C15 H13 Br O4
• Calculated formula: C15 H13 Br O4
• SMILES: BrC1=CC[C@@H]([C@@H]2[C@H]1c1ccccc1OC2=O)C(=O)OC.BrC1=CC[C@H]([C@H]2[C@@H]1c1ccccc1OC2=O)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: 6.7091 ± 0.0002 Å
• b: 8.077 ± 0.0002 Å
• c: 13.7233 ± 0.0004 Å
• α: 103.96 ± 0.0017°
• β: 93.8881 ± 0.0018°
• γ: 109.004 ± 0.0018°
• Cell volume: 673.62 ± 0.03 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for all reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0615
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No