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Information card for entry 7204028
Preview
| Coordinates | 7204028.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H14 O6 |
|---|---|
| Calculated formula | C14 H14 O6 |
| SMILES | O=C1OC(OC(=O)C1=Cc1c(O)c(OC)ccc1)(C)C |
| Title of publication | Solvent-free synthesis of 3-carboxycoumarins |
| Authors of publication | Scott, Janet L.; Raston, Colin L. |
| Journal of publication | Green Chemistry |
| Year of publication | 2000 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | 245 |
| a | 5.9637 ± 0.0002 Å |
| b | 9.123 ± 0.0006 Å |
| c | 12.0646 ± 0.0007 Å |
| α | 99.666 ± 0.003° |
| β | 96.329 ± 0.003° |
| γ | 95.837 ± 0.003° |
| Cell volume | 638.28 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0673 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7204028.cif |
| 202017 | 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. |
7204028.cif |
| 180371 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/40. |
7204028.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' |
7204028.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204028.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204028.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204028.cif |
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Users of the data should acknowledge the original authors of the
structural data.