Information card for entry 4027983

Structure parameters

• Common name: none
• Chemical name: dimethyl (1RS, 4SR, 5RS, 6SR)-endo-5-((1'RS)-1'-benzoylethyl) bicyclo[2.2.1]hept-2-ene-exo-5,endo-6-dicarboxylate
• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O(C)C(=O)[C@@H]1[C@]([C@H](C(=O)c2ccccc2)C)([C@H]2C[C@@H]1C=C2)C(=O)OC
• Title of publication: Photoinduced Intramolecular Cyclopentanation vs Photoprotolytic Oxametathesis in Polycyclic Alkenes Outfitted with Conformationally Constrained Aroylmethyl Chromophores
• Authors of publication: Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2012 - 2025
• a: 7.6468 ± 0.0001 Å
• b: 13.3878 ± 0.0003 Å
• c: 17.294 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1770.45 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No