Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229157
Preview
| Coordinates | 2229157.cif |
|---|---|
| Structure factors | 2229157.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(3-Methoxyphenyl)-4-{4-methyl-2-[(methyl)(4-methylphenyl)amino]- 1,3-thiazol-5-yl}pyrimidin-2-amine |
|---|---|
| Formula | C23 H23 N5 O S |
| Calculated formula | C23 H23 N5 O S |
| SMILES | COc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)N(c1ccc(cc1)C)C |
| Title of publication | <i>N</i>-(3-Methoxyphenyl)-4-{4-methyl-2-[(methyl)(4-methylphenyl)amino]-1,3-thiazol-5-yl}pyrimidin-2-amine |
| Authors of publication | Shi, Hai-Bo; Li, Hai-Bo; Hu, Wei-Xiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o261 |
| a | 10.28 ± 0.003 Å |
| b | 12.413 ± 0.002 Å |
| c | 17.671 ± 0.004 Å |
| α | 74.29 ± 0.009° |
| β | 87.96 ± 0.01° |
| γ | 68.281 ± 0.007° |
| Cell volume | 2011.3 ± 0.8 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0652 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181212 (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 2/22/91. |
2229157.cif 2229157.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. |
2229157.cif 2229157.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229157.cif 2229157.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. | 2229157.cif 2229157.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229157.cif 2229157.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229157.cif 2229157.hkl |
| 12202 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229157 via cif-deposit CGI script. |
2229157.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.