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Information card for entry 2239711
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| Coordinates | 2239711.cif |
|---|---|
| Structure factors | 2239711.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-[(<i>E</i>)-1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2<i>H</i>-1,2-benzothiazin-4-ylidene]acetic acid |
|---|---|
| Formula | C17 H12 F3 N O4 S |
| Calculated formula | C17 H12 F3 N O4 S |
| SMILES | S1(=O)(=O)N(C/C(=C/C(=O)O)c2c1cccc2)Cc1c(F)cc(F)c(F)c1 |
| Title of publication | 2-[(<i>E</i>)-1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2<i>H</i>-1,2-benzothiazin-4-ylidene]acetic acid |
| Authors of publication | Zhu, Shaojuan; Parveen, Shagufta; Zhu, Changjin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o775 |
| a | 8.0028 ± 0.001 Å |
| b | 14.249 ± 0.002 Å |
| c | 15.076 ± 0.002 Å |
| α | 104.631 ± 0.008° |
| β | 99.915 ± 0.006° |
| γ | 104.237 ± 0.006° |
| Cell volume | 1561.2 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181897 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239711.cif 2239711.hkl |
| 181316 | 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 2/23/97. |
2239711.cif 2239711.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. |
2239711.cif 2239711.hkl |
| 118148 | 2014-06-26 | cif/ hkl/ Adding structures of 2239711 via cif-deposit CGI script. |
2239711.cif 2239711.hkl |
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