Information card for entry 4027981

Structure parameters

• Common name: none
• Chemical name: dimethyl spiro[endo-5-phenacylbicyclo[2.2.1]hept-2-ene- exo-5,endo-6-dicarboxylate-7,1'-cyclopropane]
• Formula: C21 H22 O5
• Calculated formula: C21 H22 O5
• SMILES: O(C)C(=O)[C@@H]1[C@@](CC(=O)c2ccccc2)(C(=O)OC)[C@@H]2C=C[C@H]1C12CC1.O(C)C(=O)[C@H]1[C@](CC(=O)c2ccccc2)(C(=O)OC)[C@H]2C=C[C@@H]1C12CC1
• 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: 17.9308 ± 0.0004 Å
• b: 8.6679 ± 0.0002 Å
• c: 12.188 ± 0.0002 Å
• α: 90°
• β: 91.474 ± 0.001°
• γ: 90°
• Cell volume: 1893.66 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No