Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504092
Preview
| Coordinates | 1504092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tetracyclic oxetane |
|---|---|
| Chemical name | exo-11-benzoyl-4-phenyl3-oxatetracyclo[4.3.2.0(4,10).0(7,9)]undecane |
| Formula | C23 H20 O2 |
| Calculated formula | C23 H20 O2 |
| SMILES | O=C(c1ccccc1)[C@@H]1[C@H]2[C@@]3(O[C@H]4[C@@H]3[C@@H]1[C@H]1[C@@H]([C@@H]24)C1)c1ccccc1.O=C([C@H]1[C@@H]2[C@]3(O[C@@H]4[C@H]3[C@H]1[C@@H]1[C@H]([C@H]24)C1)c1ccccc1)c1ccccc1 |
| 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 | 16.7615 ± 0.0005 Å |
| b | 10.1571 ± 0.0003 Å |
| c | 20.7291 ± 0.0006 Å |
| α | 90° |
| β | 108.722 ± 0.002° |
| γ | 90° |
| Cell volume | 3342.36 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1191 |
| Residual factor for significantly intense reflections | 0.0916 |
| Weighted residual factors for significantly intense reflections | 0.2405 |
| Weighted residual factors for all reflections included in the refinement | 0.2761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| 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. |
1504092.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504092.cif |
| 39361 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504092 via cif-deposit CGI script. |
1504092.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.