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Information card for entry 1503094
Preview
Coordinates | 1503094.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | none |
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Chemical name | 1S(R), 2R(S), 4R(S), 5S(R), 8R(S), 9S(R), 11S(R), 12R(S)- pentacyclo[10.2.2.2^5,8^.0^2,11^.0^4,9^]octadeca-6,13-diene-3,10-dione |
Formula | C18 H20 O2 |
Calculated formula | C18 H20 O2 |
SMILES | O=C1[C@@H]2[C@@H]([C@H]3CC[C@@H]2C=C3)C(=O)[C@@H]2[C@H]3CC[C@H](C=C3)[C@H]12.O=C1[C@H]2[C@H]([C@@H]3CC[C@H]2C=C3)C(=O)[C@H]2[C@@H]3CC[C@@H](C=C3)[C@@H]12 |
Title of publication | Strained to the limit: when a cyclobutyl moiety becomes a thermodynamic sink in a protolytic ring-opening of photogenerated oxetanes. |
Authors of publication | Valiulin, Roman A.; Arisco, Teresa M.; Kutateladze, Andrei G. |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 15 |
Pages of publication | 3398 - 3401 |
a | 23.7529 ± 0.0009 Å |
b | 6.5856 ± 0.0003 Å |
c | 17.3617 ± 0.0007 Å |
α | 90° |
β | 90.515 ± 0.002° |
γ | 90° |
Cell volume | 2715.73 ± 0.19 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0532 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.1318 |
Weighted residual factors for all reflections included in the refinement | 0.1423 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
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/1503094.html
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Users of the data should acknowledge the original authors of the
structural data.