Information card for entry 4027999

Structure parameters

• Common name: none
• Chemical name: dimethyl (1SR, 4RS, 5RS, 6RS)-exo-5- ((2'SR, 3'RS)-3'-methyl-1'-indanon-2'-yl) bicyclo[2.2.1]hept-2-ene-endo-5,endo-6-dicarboxylate
• Formula: C21 H22 O5
• Calculated formula: C21 H22 O5
• SMILES: O(C)C(=O)[C@@H]1[C@@]([C@@H]2C(=O)c3ccccc3[C@H]2C)([C@H]2C[C@@H]1C=C2)C(=O)OC.O(C)C(=O)[C@H]1[C@]([C@H]2C(=O)c3ccccc3[C@@H]2C)([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: 9.303 ± 0.0001 Å
• b: 9.3452 ± 0.0001 Å
• c: 11.6049 ± 0.0001 Å
• α: 82.811 ± 0.001°
• β: 84.72 ± 0.001°
• γ: 66.999 ± 0.001°
• Cell volume: 920.372 ± 0.018 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No