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Information card for entry 2229891
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| Coordinates | 2229891.cif |
|---|---|
| Structure factors | 2229891.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Chloro-<i>N</i>-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)-2,1,3-benzothiadiazol- 4-amine |
|---|---|
| Formula | C9 H8 Cl N5 S |
| Calculated formula | C9 H8 Cl N5 S |
| SMILES | Clc1ccc2c(c1NC1=NCCN1)nsn2 |
| Title of publication | 5-Chloro-<i>N</i>-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (tizanidine) |
| Authors of publication | John, Peter; Khan, Islam Ullah; Akkurt, Mehmet; Ramzan, Muhammad Shahid; Sharif, Shahzad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o838 - o839 |
| a | 7.6927 ± 0.0003 Å |
| b | 10.8558 ± 0.0004 Å |
| c | 12.9969 ± 0.0005 Å |
| α | 95.79 ± 0.001° |
| β | 101.126 ± 0.001° |
| γ | 92.192 ± 0.001° |
| Cell volume | 1057.69 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (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 2/22/98. |
2229891.cif 2229891.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. |
2229891.cif 2229891.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229891.cif 2229891.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. | 2229891.cif 2229891.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229891.cif 2229891.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229891.cif 2229891.hkl |
| 19370 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229891 via cif-deposit CGI script. |
2229891.cif |
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Users of the data should acknowledge the original authors of the
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