Information card for entry 4027993

Structure parameters

• Common name: none
• Chemical name: dimethyl (1RS, 2RS, 3RS, 4SR, 5RS, 6SR, 7RS, 9SR, 10SR)- spiro[4-ethyl-3-hydroxy-3-phenyltetracyclo[3.3.1.1^7,9^.0^2,6^] decane-9,10-dicaboxylate-8,1'-cyclopropane]
• Formula: C24 H28 O5
• Calculated formula: C24 H28 O5
• SMILES: O(C)C(=O)[C@H]1[C@]2([C@@H]3[C@H]([C@@](O)(c4ccccc4)[C@H]4[C@@H]3[C@@H]1C1(CC1)[C@@H]24)CC)C(=O)OC.O(C)C(=O)[C@@H]1[C@@]2([C@H]3[C@@H]([C@](O)(c4ccccc4)[C@@H]4[C@H]3[C@H]1C1(CC1)[C@H]24)CC)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: 9.6324 ± 0.0012 Å
• b: 14.8876 ± 0.0019 Å
• c: 16.35 ± 0.002 Å
• α: 68.818 ± 0.007°
• β: 89.637 ± 0.007°
• γ: 73.735 ± 0.007°
• Cell volume: 2086.9 ± 0.5 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: 0.0869
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No