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Information card for entry 2230961
Preview
| Coordinates | 2230961.cif |
|---|---|
| Structure factors | 2230961.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Fluoro-2-(prop-2-en-1-ylsulfanyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)- 4<i>H</i>-thiochromen-4-one |
|---|---|
| Formula | C14 H10 F N3 O S2 |
| Calculated formula | C14 H10 F N3 O S2 |
| SMILES | s1c2cc(F)ccc2c(=O)c(n2ncnc2)c1SCC=C |
| Title of publication | 7-Fluoro-2-(prop-2-en-1-ylsulfanyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-4-one |
| Authors of publication | Liu, Dong-liang; Xiao, Tao; Li, Yang; Yu, Guang-yan; Li, Chen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1777 |
| a | 8.173 ± 0.0016 Å |
| b | 11.646 ± 0.002 Å |
| c | 15.124 ± 0.003 Å |
| α | 82.43 ± 0.03° |
| β | 83.98 ± 0.03° |
| γ | 80.14 ± 0.03° |
| Cell volume | 1400.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1174 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1542 |
| Weighted residual factors for all reflections included in the refinement | 0.1756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181231 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/09. |
2230961.cif 2230961.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230961.cif 2230961.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230961.cif 2230961.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. | 2230961.cif 2230961.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230961.cif 2230961.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230961.cif 2230961.hkl |
| 23291 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230961 via cif-deposit CGI script. |
2230961.cif |
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Users of the data should acknowledge the original authors of the
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