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Information card for entry 2231387
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| Coordinates | 2231387.cif |
|---|---|
| Structure factors | 2231387.hkl |
| Original IUCr paper | HTML |
| Common name | eucomic acid‒methanol (1/1) |
|---|---|
| Chemical name | 2-hydroxy-2-(4-hydroxybenzyl)butanedioic acid methanol monosolvate |
| Formula | C12 H16 O7 |
| Calculated formula | C12 H16 O7 |
| SMILES | OC(=O)C[C@@](C(=O)O)(Cc1ccc(cc1)O)O.CO |
| Title of publication | Eucomic acid methanol monosolvate |
| Authors of publication | Li, Guo-Qiang; Li, Yao-Lan; Wang, Guo-Cai; Liang, Zhi-Hong; Jiang, Ren-Wang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2192 |
| a | 5.897 ± 0.0002 Å |
| b | 7.2088 ± 0.0003 Å |
| c | 31.329 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1331.8 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (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 2/23/13. |
2231387.cif 2231387.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. |
2231387.cif 2231387.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231387.cif 2231387.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. | 2231387.cif 2231387.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231387.cif 2231387.hkl |
| 27305 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231387 via cif-deposit CGI script. |
2231387.cif |
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Users of the data should acknowledge the original authors of the
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