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Information card for entry 1503098
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Coordinates | 1503098.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | none |
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Chemical name | 2-chlorotetracyclo[7.2.2.0^3,8^.0^3,10^]tridecan-11-ol |
Formula | C13 H19 Cl O |
Calculated formula | C13 H18.3333 Cl O |
SMILES | Cl[C@H]1[C@]23[C@H]4[C@@H](O)[C@@H]1CC[C@H]4[C@@H]3CCCC2.Cl[C@@H]1[C@@]23[C@@H]4[C@H](O)[C@H]1CC[C@@H]4[C@H]3CCCC2 |
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 | 11.5914 ± 0.0007 Å |
b | 14.8542 ± 0.0009 Å |
c | 21.2577 ± 0.0012 Å |
α | 90° |
β | 96.95 ± 0.003° |
γ | 90° |
Cell volume | 3633.3 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0622 |
Residual factor for significantly intense reflections | 0.0466 |
Weighted residual factors for significantly intense reflections | 0.1369 |
Weighted residual factors for all reflections included in the refinement | 0.1521 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1503098.html
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Users of the data should acknowledge the original authors of the
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