Information card for entry 4027997

Structure parameters

• Common name: none
• Chemical name: dimethyl (1RS, 4SR, 5SR, 6RS)-exo-5-((2'RS)-1'-indanon-2'-yl) bicyclo[2.2.1]hept-2-ene-endo-5,exo-6-dicarboxylate
• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: O(C)C(=O)[C@H]1[C@@]([C@@H]2Cc3ccccc3C2=O)([C@@H]2C=C[C@H]1C2)C(=O)OC.O(C)C(=O)[C@@H]1[C@]([C@H]2Cc3ccccc3C2=O)([C@H]2C=C[C@@H]1C2)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: 10.8266 ± 0.0003 Å
• b: 8.326 ± 0.0002 Å
• c: 19.1289 ± 0.0005 Å
• α: 90°
• β: 93.793 ± 0.001°
• γ: 90°
• Cell volume: 1720.55 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No