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Information card for entry 1503101
Preview
| Coordinates | 1503101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | spirohemiacetal |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503101.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503101.cif |
| 37013 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503101 via cif-deposit CGI script. |
1503101.cif |
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