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Information card for entry 7151774
Preview
| Coordinates | 7151774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H22 O5 |
|---|---|
| Calculated formula | C16 H22 O5 |
| SMILES | O1C(=O)C[C@H]2[C@@H]3[C@@H]1[C@@H]([C@@H](O)CC3=C(C[C@@H]2OC(=O)C)C)C |
| Title of publication | Stereoselective rearrangement of guaianolides to tricyclic δ-valerolactones. |
| Authors of publication | Schanderl, Martin; Jeong, Won Boo; Schwarz, Michael; Reiser, Oliver |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 2543 - 2547 |
| a | 6.7923 ± 0.0007 Å |
| b | 11.6086 ± 0.0014 Å |
| c | 20.037 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1579.9 ± 0.3 Å3 |
| Cell temperature | 297 K |
| Ambient diffraction temperature | 297 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1093 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.785 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7151774.cif |
| 180303 | 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 7/15/17. |
7151774.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7151774.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151774.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151774.cif |
| 21261 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151772, 7151773, 7151774, 7151775, 7151776 via cif-deposit CGI script. |
7151774.cif |
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Users of the data should acknowledge the original authors of the
structural data.