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Information card for entry 2229348
Preview
| Coordinates | 2229348.cif |
|---|---|
| Structure factors | 2229348.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 2-{[4-(pyridin-4-yl)pyrimidin-2-yl]sulfanyl}acetate |
|---|---|
| Formula | C13 H13 N3 O2 S |
| Calculated formula | C13 H13 N3 O2 S |
| SMILES | c1(nc(ccn1)c1ccncc1)SCC(=O)OCC |
| Title of publication | Ethyl 2-{[4-(pyridin-4-yl)pyrimidin-2-yl]sulfanyl}acetate |
| Authors of publication | Wang, Chuan-Hu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o690 |
| a | 8.6579 ± 0.0008 Å |
| b | 9.7394 ± 0.0009 Å |
| c | 9.9188 ± 0.0008 Å |
| α | 62.661 ± 0.006° |
| β | 71.416 ± 0.005° |
| γ | 65.024 ± 0.006° |
| Cell volume | 665.35 ± 0.11 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229348.cif 2229348.hkl |
| 181214 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229348.cif 2229348.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229348.cif 2229348.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229348.cif 2229348.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. | 2229348.cif 2229348.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229348.cif 2229348.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229348.cif 2229348.hkl |
| 17393 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229348 via cif-deposit CGI script. |
2229348.cif |
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Users of the data should acknowledge the original authors of the
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