Information card for entry 4027990

Structure parameters

• Common name: elimination product
• Chemical name: Methyl endo-5-hydroxy-2-methyl-3-phenyltricyclo [4.3.1.0^4,9^]dec-2-ene-exo-10-carboxylate
• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: O(C)C(=O)[C@H]1[C@@H]2C(=C(c3ccccc3)[C@H]3[C@@H]2CC[C@@H]1[C@H]3O)C.O(C)C(=O)[C@@H]1[C@H]2C(=C(c3ccccc3)[C@@H]3[C@H]2CC[C@H]1[C@@H]3O)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: 22.3257 ± 0.001 Å
• b: 21.0462 ± 0.0009 Å
• c: 21.4409 ± 0.001 Å
• α: 90°
• β: 107.855 ± 0.002°
• γ: 90°
• Cell volume: 9589.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No