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Information card for entry 2234887
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| Coordinates | 2234887.cif |
|---|---|
| Structure factors | 2234887.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Ethoxycarbonyl-2-hydroxy-6-methoxy-4-methylbenzoic acid |
|---|---|
| Formula | C12 H14 O6 |
| Calculated formula | C12 H14 O6 |
| SMILES | CCOC(=O)c1c(C)cc(c(c1O)C(=O)O)OC |
| Title of publication | 3-Ethoxycarbonyl-2-hydroxy-6-methoxy-4-methylbenzoic acid |
| Authors of publication | Deng, Yun-Xia; Guo, Tao; Xie, Hui; Pan, Sheng-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1420 |
| a | 6.846 ± 0.0014 Å |
| b | 8.0065 ± 0.0016 Å |
| c | 11.469 ± 0.002 Å |
| α | 97.059 ± 0.004° |
| β | 95.987 ± 0.004° |
| γ | 98.072 ± 0.004° |
| Cell volume | 613 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0845 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1576 |
| Weighted residual factors for all reflections included in the refinement | 0.1737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181270 (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 2/23/48. |
2234887.cif 2234887.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. |
2234887.cif 2234887.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234887.cif 2234887.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. | 2234887.cif 2234887.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234887.cif 2234887.hkl |
| 60393 | 2012-06-14 | cif/ Adding structures of 2234887 via cif-deposit CGI script. |
2234887.cif |
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Users of the data should acknowledge the original authors of the
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