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Information card for entry 2229156
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| Coordinates | 2229156.cif |
|---|---|
| Structure factors | 2229156.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-{2-[(3,4-Dichlorophenyl)(methyl)amino]-4-methyl-1,3-thiazol-5-yl}- <i>N</i>-(3-methylphenyl)pyrimidin-2-amine |
|---|---|
| Formula | C22 H19 Cl2 N5 S |
| Calculated formula | C22 H19 Cl2 N5 S |
| SMILES | Clc1cc(N(c2sc(c(n2)C)c2nc(ncc2)Nc2cccc(c2)C)C)ccc1Cl |
| Title of publication | 4-{2-[(3,4-Dichlorophenyl)(methyl)amino]-4-methyl-1,3-thiazol-5-yl}-<i>N</i>-(3-methylphenyl)pyrimidin-2-amine |
| Authors of publication | Li, Hai-Bo; Shi, 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 | o260 |
| a | 7.9679 ± 0.0015 Å |
| b | 9.4042 ± 0.0019 Å |
| c | 14.166 ± 0.003 Å |
| α | 85.421 ± 0.006° |
| β | 76.727 ± 0.005° |
| γ | 86.002 ± 0.006° |
| Cell volume | 1028.4 ± 0.4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
2229156.cif 2229156.hkl |
| 181212 | 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. |
2229156.cif 2229156.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. |
2229156.cif 2229156.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229156.cif 2229156.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. | 2229156.cif 2229156.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229156.cif 2229156.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229156.cif 2229156.hkl |
| 12200 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229156 via cif-deposit CGI script. |
2229156.cif |
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Users of the data should acknowledge the original authors of the
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