Information card for entry 7150832

Structure parameters

• Formula: C18 H22 O4 Si
• Calculated formula: C18 H22 O4 Si
• SMILES: [Si](c1c2[C@H]3C=CC[C@@H]([C@H]3C(=O)Oc2ccc1)C(=O)OC)(C)(C)C.[Si](c1c2[C@@H]3C=CC[C@H]([C@@H]3C(=O)Oc2ccc1)C(=O)OC)(C)(C)C
• 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: 9.3794 ± 0.0002 Å
• b: 9.9026 ± 0.0002 Å
• c: 10.4159 ± 0.0002 Å
• α: 86.4869 ± 0.0012°
• β: 66.0202 ± 0.0013°
• γ: 79.5571 ± 0.0015°
• Cell volume: 869.21 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No