Information card for entry 4027985

Structure parameters

• Common name: none
• Chemical name: dimethyl (1RS, 4SR, 5RS, 6SR)-endo-5- ((1'SR)-1'-benzoyl-2'-phenylethyl)bicyclo[2.2.1] hept-2-ene-exo-5,endo-6-dicarboxylate
• Formula: C26 H26 O5
• Calculated formula: C26 H26 O5
• SMILES: O(C(=O)[C@@H]1[C@@]([C@H](Cc2ccccc2)C(=O)c2ccccc2)(C(=O)OC)[C@H]2C[C@@H]1C=C2)C.O(C(=O)[C@H]1[C@]([C@@H](Cc2ccccc2)C(=O)c2ccccc2)(C(=O)OC)[C@@H]2C[C@H]1C=C2)C
• 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: 8.6424 ± 0.0002 Å
• b: 11.4282 ± 0.0002 Å
• c: 22.3162 ± 0.0005 Å
• α: 90°
• β: 92.055 ± 0.001°
• γ: 90°
• Cell volume: 2202.69 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No