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Information card for entry 7207272
Preview
| Coordinates | 7207272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 O3 |
|---|---|
| Calculated formula | C13 H10 O3 |
| SMILES | O1C(OC(=O)c2cc3ccccc3cc12)C |
| Title of publication | Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation |
| Authors of publication | Grabowsky, Simon; Dean, Pamela M.; Skelton, Brian W.; Sobolev, Alexandre N.; Spackman, Mark A.; White, Allan H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1083 |
| a | 10.7746 ± 0.0004 Å |
| b | 15.6168 ± 0.0005 Å |
| c | 6.1107 ± 0.0002 Å |
| α | 90° |
| β | 98.201 ± 0.003° |
| γ | 90° |
| Cell volume | 1017.7 ± 0.06 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0994 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
7207272.cif |
| 180403 | 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 7/20/72. |
7207272.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7207272.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207272.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7207272.cif |
| 32527 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7207262, 7207263, 7207264, 7207265, 7207266, 7207267, 7207268, 7207269, 7207270, 7207271, 7207272 via cif-deposit CGI script. |
7207272.cif |
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Users of the data should acknowledge the original authors of the
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