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Information card for entry 2230204
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| Coordinates | 2230204.cif |
|---|---|
| Structure factors | 2230204.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>-Methyl-4-(4-pivalamidophenylsulfanyl)picolinamide hemihydrate |
|---|---|
| Chemical name | 4-{[4-(2,2-dimethylpropanamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine- 2-carboxamide hemihydrate |
| Formula | C36 H44 N6 O5 S2 |
| Calculated formula | C18 H22 N3 O2.5 S |
| SMILES | CNC(=O)c1nccc(c1)Sc1ccc(cc1)NC(=O)C(C)(C)C.O |
| Title of publication | <i>N</i>-Methyl-4-(4-pivalamidophenylsulfanyl)picolinamide hemihydrate |
| Authors of publication | Ye, Ting-Hong; Huang, Ting-Ting; Shi, Yao-Jie; Xiong, Ying; Yu, Luo-Ting |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1098 |
| a | 12.7413 ± 0.0004 Å |
| b | 17.5056 ± 0.0008 Å |
| c | 17.1978 ± 0.0006 Å |
| α | 90° |
| β | 108.632 ± 0.004° |
| γ | 90° |
| Cell volume | 3634.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181224 (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 2/23/02. |
2230204.cif 2230204.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. |
2230204.cif 2230204.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230204.cif 2230204.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. | 2230204.cif 2230204.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230204.cif 2230204.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230204.cif 2230204.hkl |
| 20285 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230204 via cif-deposit CGI script. |
2230204.cif |
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Users of the data should acknowledge the original authors of the
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