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Information card for entry 2228538
Preview
Coordinates | 2228538.cif |
---|---|
Structure factors | 2228538.hkl |
Original IUCr paper | HTML |
Chemical name | 4-({[4-Amino-5-(4-chloroanilinomethyl)-4<i>H</i>-1,2,4-triazol-3- yl]sulfanyl}acetyl)-3-(4-methoxyphenyl)-1,2,3-oxadiazol-3-ium-5-olate |
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Formula | C20 H18 Cl N7 O4 S |
Calculated formula | C20 H18 Cl N7 O4 S |
SMILES | Clc1ccc(NCc2nnc(SCC(=O)C3=N(=NOC3=O)c3ccc(OC)cc3)n2N)cc1 |
Title of publication | 4-({[4-Amino-5-(4-chloroanilinomethyl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetyl)-3-(4-methoxyphenyl)-1,2,3-oxadiazol-3-ium-5-olate |
Authors of publication | Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o3178 |
a | 20.109 ± 0.003 Å |
b | 5.8952 ± 0.0008 Å |
c | 36.369 ± 0.005 Å |
α | 90° |
β | 96.076 ± 0.003° |
γ | 90° |
Cell volume | 4287.2 ± 1 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0668 |
Residual factor for significantly intense reflections | 0.0435 |
Weighted residual factors for significantly intense reflections | 0.1078 |
Weighted residual factors for all reflections included in the refinement | 0.1315 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
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/2228538.html
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