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Information card for entry 2238248
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| Coordinates | 2238248.cif |
|---|---|
| Structure factors | 2238248.hkl |
| Original IUCr paper | HTML |
| Common name | 4-hydroxycoumarin 4-methylbenzoate ester |
|---|---|
| Chemical name | 2-Oxo-2<i>H</i>-chromen-4-yl 4-methylbenzoate |
| Formula | C17 H12 O4 |
| Calculated formula | C17 H12 O4 |
| SMILES | Cc1ccc(cc1)C(=O)Oc1cc(=O)oc2c1cccc2 |
| Title of publication | 2-Oxo-2<i>H</i>-chromen-4-yl 4-methylbenzoate |
| Authors of publication | Abou, Akoun; Djandé, Abdoulaye; Kakou-Yao, Rita; Saba, Adama; Tenon, Abodou Jules |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1081 - o1082 |
| a | 9.279 ± 0.0005 Å |
| b | 10.7696 ± 0.0005 Å |
| c | 14.5758 ± 0.0009 Å |
| α | 95.274 ± 0.002° |
| β | 97.875 ± 0.002° |
| γ | 104.788 ± 0.005° |
| Cell volume | 1382.75 ± 0.14 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.1311 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.1572 |
| Weighted residual factors for all reflections included in the refinement | 0.1934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82. |
2238248.cif 2238248.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238248.cif 2238248.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238248.cif 2238248.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238248.cif 2238248.hkl |
| 87505 | 2013-08-27 | cif/ Adding structures of 2238248 via cif-deposit CGI script. |
2238248.cif |
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Users of the data should acknowledge the original authors of the
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