Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229667
Preview
| Coordinates | 2229667.cif |
|---|---|
| Structure factors | 2229667.hkl |
| Original IUCr paper | HTML |
| Common name | 4-({[6-(4-Chlorobenzyl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3- yl]sulfanyl}acetyl)-3-phenylsydnone |
|---|---|
| Chemical name | 4-({[6-(4-Chlorobenzyl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3- yl]sulfanyl}acetyl)-3-phenyl-1,2,3-oxadiazol-3-ylium-5-olate |
| Formula | C21 H16 Cl N5 O4 S |
| Calculated formula | C21 H16 Cl N5 O4 S |
| SMILES | Clc1ccc(cc1)Cc1nnc(SCC(=O)C2=N(=NOC2=O)c2ccccc2)n(c1=O)C |
| Title of publication | 4-({[6-(4-Chlorobenzyl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone |
| Authors of publication | Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o820 |
| a | 6.4604 ± 0.0001 Å |
| b | 10.1634 ± 0.0002 Å |
| c | 16.9901 ± 0.0004 Å |
| α | 105.264 ± 0.001° |
| β | 92.103 ± 0.001° |
| γ | 97.363 ± 0.001° |
| Cell volume | 1064.44 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181217 (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 2/22/96. |
2229667.cif 2229667.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. |
2229667.cif 2229667.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229667.cif 2229667.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. | 2229667.cif 2229667.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229667.cif 2229667.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229667.cif 2229667.hkl |
| 19133 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229667 via cif-deposit CGI script. |
2229667.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.