Information card for entry 4027991

Structure parameters

• Common name: none
• Chemical name: dimethyl (1SR, 2RS, 3RS, 5SR, 6SR, 7RS, 9SR, 10SR)- 3-hydroxy-3-phenyltetracyclo [3.3.1.1^7,9^.0^2,6^]decane-9,10-dicaboxylate
• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O(C)C(=O)[C@H]1[C@H]2[C@@H]3[C@H]4[C@@](O)(c5ccccc5)C[C@@H]3[C@@]1([C@H]4C2)C(=O)OC.O(C)C(=O)[C@@H]1[C@@H]2[C@H]3[C@@H]4[C@](O)(c5ccccc5)C[C@H]3[C@]1([C@@H]4C2)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: 6.0802 ± 0.0003 Å
• b: 11.6812 ± 0.0006 Å
• c: 12.2613 ± 0.0006 Å
• α: 95.495 ± 0.003°
• β: 92.632 ± 0.003°
• γ: 101.434 ± 0.003°
• Cell volume: 847.76 ± 0.07 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: 0.0581
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No