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Information card for entry 7150820
Preview
| Coordinates | 7150820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H16 O4 |
|---|---|
| Calculated formula | C11 H16 O4 |
| SMILES | O=C1O[C@@H]([C@@H](O)[C@@H](O)CC=CCC1)C=C |
| Title of publication | The Claisen rearrangement approach to fused bicyclic medium-ring oxacycles |
| Authors of publication | Burton, Jonathan W.; Anderson, Edward A.; O'Sullivan, Paul T.; Collins, Ian; Davies, John E.; Bond, Andrew D.; Feeder, Neil; Holmes, Andrew B. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 693 - 702 |
| a | 14.3428 ± 0.0007 Å |
| b | 14.3428 ± 0.0007 Å |
| c | 8.9246 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1589.96 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.191 |
| Diffraction radiation wavelength | 0.6884 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150820.cif |
| 180294 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/08. |
7150820.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150820.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150820.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150820.cif |
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Users of the data should acknowledge the original authors of the
structural data.