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Information card for entry 4027986
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Coordinates | 4027986.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | none |
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Chemical name | dimethyl exo-5-(1'-benzoyl-1'-phenylmethyl) bicyclo[2.2.1]hept-2-ene-endo-5,exo-6-dicarboxylate |
Formula | C25 H24 O5 |
Calculated formula | C25 H24 O5 |
SMILES | O(C)C(=O)[C@H]1[C@@]([C@H](C(=O)c2ccccc2)c2ccccc2)([C@H]2C[C@@H]1C=C2)C(=O)OC.O(C)C(=O)[C@@H]1[C@]([C@@H](C(=O)c2ccccc2)c2ccccc2)([C@@H]2C[C@H]1C=C2)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 | 9.3974 ± 0.0002 Å |
b | 9.5924 ± 0.0002 Å |
c | 12.4627 ± 0.0002 Å |
α | 99.479 ± 0.001° |
β | 108.515 ± 0.001° |
γ | 93.667 ± 0.001° |
Cell volume | 1042.59 ± 0.04 Å3 |
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 | 0.0503 |
Residual factor for significantly intense reflections | 0.0437 |
Weighted residual factors for significantly intense reflections | 0.1221 |
Weighted residual factors for all reflections included in the refinement | 0.1301 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4027986.html
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Users of the data should acknowledge the original authors of the
structural data.