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Information card for entry 2229721
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| Coordinates | 2229721.cif |
|---|---|
| Structure factors | 2229721.hkl |
| Original IUCr paper | HTML |
| Common name | 3-(<i>p</i>-Tolyl)-4-{3-[(phenylamino)methyl]-7<i>H</i>-[1,2,4]triazolo[3,4-\ <i>b</i>][1,3,4]thiadiazin-6-yl}sydnone |
|---|---|
| Chemical name | 3-(4-methylphenyl)-4-{3-[(phenylamino)methyl]- 7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}-1,2,3- oxadiazol-3-ium-5-olate |
| Formula | C20 H17 N7 O2 S |
| Calculated formula | C20 H17 N7 O2 S |
| SMILES | S1c2nnc(n2N=C(C1)C1=N(=NOC1=O)c1ccc(cc1)C)CNc1ccccc1 |
| Title of publication | 3-(<i>p</i>-Tolyl)-4-{3-[(phenylamino)methyl]-7<i>H</i>-[1,2,4]triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}sydnone |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o1005 - o1006 |
| a | 10.121 ± 0.0004 Å |
| b | 10.5065 ± 0.0004 Å |
| c | 19.637 ± 0.0006 Å |
| α | 90° |
| β | 114.55 ± 0.002° |
| γ | 90° |
| Cell volume | 1899.36 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 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. |
2229721.cif 2229721.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. |
2229721.cif 2229721.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229721.cif 2229721.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. | 2229721.cif 2229721.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229721.cif 2229721.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229721.cif 2229721.hkl |
| 19188 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229721 via cif-deposit CGI script. |
2229721.cif |
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Users of the data should acknowledge the original authors of the
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