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Information card for entry 2018933
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| Coordinates | 2018933.cif |
|---|---|
| Structure factors | 2018933.hkl |
| Original IUCr paper | HTML |
| Chemical name | [4-(4-Chlorophenyl)-3-methyl-1-phenyl-6-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl](thiophen-2-yl)methanone |
|---|---|
| Formula | C25 H15 Cl F3 N3 O S |
| Calculated formula | C25 H15 Cl F3 N3 O S |
| SMILES | Clc1ccc(c2c3c(nn(c3nc(c2C(=O)c2sccc2)C(F)(F)F)c2ccccc2)C)cc1 |
| Title of publication | Isomorphous methyl- and chloro-substituted small heterocyclic analogues obeying the chlorine‒methyl (Cl‒Me) exchange rule |
| Authors of publication | Rajni Swamy, V.; Müller, P.; Srinivasan, N.; Perumal, S.; Krishnakumar, R. V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 412 - 415 |
| a | 10.0018 ± 0.0007 Å |
| b | 10.3503 ± 0.0008 Å |
| c | 11.6309 ± 0.001 Å |
| α | 108.607 ± 0.004° |
| β | 95.295 ± 0.004° |
| γ | 95.628 ± 0.004° |
| Cell volume | 1125.82 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0571 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018933.cif 2018933.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018933.cif 2018933.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018933.cif 2018933.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018933.cif 2018933.hkl |
| 85480 | 2013-05-07 | cif/ Adding structures of 2018932, 2018933 via cif-deposit CGI script. |
2018933.cif |
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Users of the data should acknowledge the original authors of the
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