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Information card for entry 1504089
Preview
| Coordinates | 1504089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | polycyclic hemiacetal |
|---|---|
| Chemical name | 3-hydroxy-8-(4-pyridyl)-1-(2-thienyl)-2-oxatricyclo[5.2.1.0(4,9)]decane |
| Formula | C18 H19 N O3 |
| Calculated formula | C18 H19 N O3 |
| SMILES | o1c(ccc1)[C@@]12O[C@@H](O)[C@H]3[C@@H]1[C@H](c1ccncc1)[C@@H](C2)CC3.o1c(ccc1)[C@]12O[C@H](O)[C@@H]3[C@H]1[C@@H](c1ccncc1)[C@H](C2)CC3 |
| Title of publication | Harvesting the strain installed by a Paternò-Büchi step in a synthetically useful way: high-yielding photoprotolytic oxametathesis in polycyclic systems. |
| Authors of publication | Valiulin, Roman A.; Kutateladze, Andrei G. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 17 |
| Pages of publication | 3886 - 3889 |
| a | 10.6641 ± 0.0001 Å |
| b | 7.8382 ± 0.0001 Å |
| c | 18.3358 ± 0.0002 Å |
| α | 90° |
| β | 95.948 ± 0.001° |
| γ | 90° |
| Cell volume | 1524.39 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0554 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504089.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504089.cif |
| 39358 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504089 via cif-deposit CGI script. |
1504089.cif |
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