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Information card for entry 4027988
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Coordinates | 4027988.cif |
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Original paper (by DOI) | HTML |
Common name | none |
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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 Å3 |
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 |
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