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Information card for entry 2239871
Preview
| Coordinates | 2239871.cif |
|---|---|
| Structure factors | 2239871.hkl |
| Original IUCr paper | HTML |
| Chemical name | [4-(2-Methoxyphenyl)-3-methyl-1-phenyl-6-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl](thiophen-2-yl)methanone |
|---|---|
| Formula | C26 H18 F3 N3 O2 S |
| Calculated formula | C26 H18 F3 N3 O2 S |
| Title of publication | Crystal structure of [4-(2-methoxyphenyl)-3-methyl-1-phenyl-6-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl](thiophen-2-yl)methanone |
| Authors of publication | Rajni Swamy, V.; Gunasekaran, P.; Krishnakumar, R. V.; Srinivasan, N.; Müller, P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o974 - o975 |
| a | 18.9343 ± 0.0011 Å |
| b | 11.6347 ± 0.0006 Å |
| c | 20.98 ± 0.0012 Å |
| α | 90° |
| β | 92.511 ± 0.002° |
| γ | 90° |
| Cell volume | 4617.3 ± 0.4 Å3 |
| Cell temperature | 301 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239871.cif 2239871.hkl |
| 181317 | 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 2/23/98. |
2239871.cif 2239871.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. |
2239871.cif 2239871.hkl |
| 121853 | 2014-08-10 | cif/ hkl/ Adding structures of 2239871 via cif-deposit CGI script. |
2239871.cif 2239871.hkl |
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Users of the data should acknowledge the original authors of the
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