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Information card for entry 2229703
Preview
| Coordinates | 2229703.cif |
|---|---|
| Structure factors | 2229703.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{[4-(3,5-Dimethoxybenzamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine- 2-carboxamide |
|---|---|
| Formula | C22 H21 N3 O4 S |
| Calculated formula | C22 H21 N3 O4 S |
| SMILES | COc1cc(OC)cc(c1)C(=O)Nc1ccc(cc1)Sc1ccnc(c1)C(=O)NC |
| Title of publication | 4-{[4-(3,5-Dimethoxybenzamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine-2-carboxamide |
| Authors of publication | Huang, Ting-Ting; Meng, Na-Na; Qing, Xiao-Yu; Yu, Luo-Ting |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o856 |
| a | 11.1165 ± 0.0005 Å |
| b | 13.5678 ± 0.0006 Å |
| c | 15.3183 ± 0.0006 Å |
| α | 102.723 ± 0.004° |
| β | 105.949 ± 0.004° |
| γ | 90.975 ± 0.004° |
| Cell volume | 2159.51 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1087 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0608 |
| Weighted residual factors for all reflections included in the refinement | 0.0652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181218 (current) | 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 2/22/97. |
2229703.cif 2229703.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. |
2229703.cif 2229703.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229703.cif 2229703.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. | 2229703.cif 2229703.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229703.cif 2229703.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229703.cif 2229703.hkl |
| 19170 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229703 via cif-deposit CGI script. |
2229703.cif |
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Users of the data should acknowledge the original authors of the
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