Information card for entry 7150833

Structure parameters

• Formula: C16 H12 O6
• Calculated formula: C16 H12 O6
• SMILES: O1C(=O)C2=CC[C@H](C(=O)OC)[C@@H]3[C@@H]2c2c(OC3=O)cccc12.O1C(=O)C2=CC[C@@H](C(=O)OC)[C@H]3[C@H]2c2c(OC3=O)cccc12
• 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: 11.7777 ± 0.0005 Å
• b: 5.4798 ± 0.0001 Å
• c: 20.1905 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1303.08 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1445
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No