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Information card for entry 2227146
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| Coordinates | 2227146.cif |
|---|---|
| Structure factors | 2227146.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 2-{[7-fluoro-4-oxo-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>- thiochromen-2-yl]sulfanyl}acetate |
|---|---|
| Formula | C15 H12 F N3 O3 S2 |
| Calculated formula | C15 H12 F N3 O3 S2 |
| SMILES | Fc1ccc2c(=O)c(n3ncnc3)c(SCC(=O)OCC)sc2c1 |
| Title of publication | Ethyl 2-{[7-fluoro-4-oxo-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-2-yl]sulfanyl}acetate |
| Authors of publication | Li, Yang; Xiao, Tao; Yu, Guang-yan; Liu, Dong-liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2072 |
| a | 9.389 ± 0.0019 Å |
| b | 8.243 ± 0.0016 Å |
| c | 20.861 ± 0.004 Å |
| α | 90° |
| β | 100.72 ± 0.03° |
| γ | 90° |
| Cell volume | 1586.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227146.cif 2227146.hkl |
| 181192 | 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 2/22/71. |
2227146.cif 2227146.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. |
2227146.cif 2227146.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227146.cif 2227146.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. | 2227146.cif 2227146.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227146.cif 2227146.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227146.cif 2227146.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227146.cif |
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Users of the data should acknowledge the original authors of the
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