Information card for entry 4027988

Structure parameters

• Common name: none
• Chemical name: dimethyl (1RS, 4RS, 5RS, 6SR)-spiro [endo-5-((1''SR)-1''-benzoyl-2''-phenylethyl) bicyclo[2.2.1]hept-2-ene-exo-5,endo-6-dicarboxylate-7,1'-cyclopropane]
• Formula: C28 H28 O5
• Calculated formula: C28 H28 O5
• SMILES: O(C)C(=O)[C@H]1[C@@]([C@@H](Cc2ccccc2)C(=O)c2ccccc2)([C@@H]2C3([C@H]1C=C2)CC3)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: 9.8314 ± 0.0002 Å
• b: 9.0122 ± 0.0002 Å
• c: 13.5105 ± 0.0003 Å
• α: 90°
• β: 99.774 ± 0.001°
• γ: 90°
• Cell volume: 1179.69 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No