Information card for entry 4027992

Structure parameters

• Common name: none
• Chemical name: dimethyl (1RS, 2RS, 3SR, 4SR, 5RS, 6SR, 7RS, 9SR, 10SR)- spiro[3-hydroxy-3,4-diphenyltetracyclo[3.3.1.1^7,9^.0^2,6^] decane-9,10-dicaboxylate-8,1'-cyclopropane]
• Formula: C28 H28 O5
• Calculated formula: C28 H28 O5
• SMILES: O(C)C(=O)[C@@H]1[C@]2([C@@H]3[C@@H]4[C@@](O)(c5ccccc5)[C@@H]([C@H]2[C@@H]4[C@H]1C13CC1)c1ccccc1)C(=O)OC.O(C)C(=O)[C@H]1[C@@]2([C@H]3[C@H]4[C@](O)(c5ccccc5)[C@H]([C@@H]2[C@H]4[C@@H]1C13CC1)c1ccccc1)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: 9.8942 ± 0.0003 Å
• b: 10.2782 ± 0.0003 Å
• c: 12.6652 ± 0.0004 Å
• α: 66.741 ± 0.002°
• β: 89.148 ± 0.002°
• γ: 77.118 ± 0.002°
• Cell volume: 1149.67 ± 0.06 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: 0.0531
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No