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Information card for entry 2231700
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| Coordinates | 2231700.cif |
|---|---|
| Structure factors | 2231700.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Oxochromen-4-yl 4-(dimethylamino)benzoate |
|---|---|
| Formula | C18 H15 N O4 |
| Calculated formula | C18 H15 N O4 |
| SMILES | O(c1c2c(oc(=O)c1)cccc2)C(=O)c1ccc(N(C)C)cc1 |
| Title of publication | 2-Oxochromen-4-yl 4-(dimethylamino)benzoate |
| Authors of publication | Abou, Akoun; Djandé, Abdoulaye; Sessouma, Bintou; Saba, Adama; Kakou-Yao, Rita |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2269 - o2270 |
| a | 7.4939 ± 0.0002 Å |
| b | 10.2361 ± 0.0003 Å |
| c | 10.662 ± 0.0003 Å |
| α | 92.307 ± 0.003° |
| β | 103.935 ± 0.001° |
| γ | 109.852 ± 0.002° |
| Cell volume | 739.92 ± 0.04 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9753 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231700.cif 2231700.hkl |
| 181239 | 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 2/23/17. |
2231700.cif 2231700.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2231700.cif 2231700.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231700.cif 2231700.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231700.cif 2231700.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231700.cif 2231700.hkl |
| 27839 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231700 via cif-deposit CGI script. |
2231700.cif |
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Users of the data should acknowledge the original authors of the
structural data.