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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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181206 (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 2/22/85. |
2228538.cif 2228538.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. |
2228538.cif 2228538.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228538.cif 2228538.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. | 2228538.cif 2228538.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228538.cif 2228538.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228538.cif 2228538.hkl |
| 5797 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228532, 2228533, 2228534, 2228535, 2228536, 2228537, 2228538, 2228539, 2228540, 2228541 via cif-deposit CGI script. |
2228538.cif |
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Users of the data should acknowledge the original authors of the
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