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Information card for entry 2229721
Preview
Coordinates | 2229721.cif |
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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229721.html
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Users of the data should acknowledge the original authors of the
structural data.