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Information card for entry 4027981
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Coordinates | 4027981.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | none |
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Chemical name | dimethyl spiro[endo-5-phenacylbicyclo[2.2.1]hept-2-ene- exo-5,endo-6-dicarboxylate-7,1'-cyclopropane] |
Formula | C21 H22 O5 |
Calculated formula | C21 H22 O5 |
SMILES | O(C)C(=O)[C@@H]1[C@@](CC(=O)c2ccccc2)(C(=O)OC)[C@@H]2C=C[C@H]1C12CC1.O(C)C(=O)[C@H]1[C@](CC(=O)c2ccccc2)(C(=O)OC)[C@H]2C=C[C@@H]1C12CC1 |
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 | 17.9308 ± 0.0004 Å |
b | 8.6679 ± 0.0002 Å |
c | 12.188 ± 0.0002 Å |
α | 90° |
β | 91.474 ± 0.001° |
γ | 90° |
Cell volume | 1893.66 ± 0.07 Å3 |
Cell temperature | 103 ± 2 K |
Ambient diffraction temperature | 103 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0575 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for significantly intense reflections | 0.1321 |
Weighted residual factors for all reflections included in the refinement | 0.1484 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4027981.html
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Users of the data should acknowledge the original authors of the
structural data.