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Information card for entry 1503101
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Coordinates | 1503101.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | spirohemiacetal |
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Chemical name | spiro[13-hydroxy-3,12-dioxatetracyclo[5.2.2^5,8^.0^5,6^]tridecane- 4,5'-bicyclo[2.2.2]oct[2]ene] |
Formula | C18 H22 O1.5 |
Calculated formula | C18 H22 O3 |
SMILES | O[C@@H]1O[C@]23[C@]4(O[C@@H]5[C@@H]6[C@H]2[C@H]1[C@@H](CC6)[C@H]35)C[C@@H]1C=C[C@H]4CC1.O[C@H]1O[C@@]23[C@@]4(O[C@H]5[C@H]6[C@@H]2[C@@H]1[C@H](CC6)[C@@H]35)C[C@H]1C=C[C@@H]4CC1 |
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 | 6.3057 ± 0.0001 Å |
b | 10.0701 ± 0.0001 Å |
c | 11.3997 ± 0.0001 Å |
α | 79.458 ± 0.001° |
β | 81.737 ± 0.001° |
γ | 77.069 ± 0.001° |
Cell volume | 689.603 ± 0.015 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0417 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.1182 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.614 |
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/1503101.html
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Users of the data should acknowledge the original authors of the
structural data.