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Information card for entry 2230089
Preview
| Coordinates | 2230089.cif |
|---|---|
| Structure factors | 2230089.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Dimethylammonium 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]acetate |
|---|---|
| Formula | C13 H15 N O5 |
| Calculated formula | C13 H15 N O5 |
| SMILES | [NH2+](C)C.c1(=O)ccc2ccc(cc2o1)OCC(=O)[O-] |
| Title of publication | Dimethylammonium 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]acetate |
| Authors of publication | Dong, Feng-Xia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1105 |
| a | 6.714 ± 0.005 Å |
| b | 8.146 ± 0.007 Å |
| c | 12.767 ± 0.012 Å |
| α | 83.33 ± 0.04° |
| β | 79.16 ± 0.03° |
| γ | 67.78 ± 0.03° |
| Cell volume | 634.1 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230089.cif 2230089.hkl |
| 201979 | 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. |
2230089.cif 2230089.hkl |
| 181222 | 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 2/23/00. |
2230089.cif 2230089.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. |
2230089.cif 2230089.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230089.cif 2230089.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. | 2230089.cif 2230089.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230089.cif 2230089.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230089.cif 2230089.hkl |
| 20159 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230089 via cif-deposit CGI script. |
2230089.cif |
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Users of the data should acknowledge the original authors of the
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