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Information card for entry 2020722
Preview
| Coordinates | 2020722.cif |
|---|---|
| Structure factors | 2020722.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(3-methylphenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine |
|---|---|
| Formula | C22 H22 F3 N3 O2 S |
| Calculated formula | C22 H22 F3 N3 O2 S |
| Title of publication | Three closely related 4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions |
| Authors of publication | Sagar, Belakavadi K.; Harsha, Kachigere B.; Yathirajan, Hemmige S.; Rangappa, Kanchugarakoppal S.; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 298 - 304 |
| a | 13.8408 ± 0.001 Å |
| b | 8.7145 ± 0.0006 Å |
| c | 18.0898 ± 0.0013 Å |
| α | 90° |
| β | 106.47 ± 0.002° |
| γ | 90° |
| Cell volume | 2092.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0809 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211400 (current) | 2018-10-12 | cif/2/02/07/ Correcting a typo in the _chemical_name_systematic data item value in entry 2020722 by replacing the '(3-<ethylphenyl)' substring with the '(3-methylphenyl)' substring after consulting the original publication. |
2020722.cif 2020722.hkl |
| 192748 | 2017-03-02 | cif/ hkl/ Adding structures of 2020720, 2020721, 2020722 via cif-deposit CGI script. |
2020722.cif 2020722.hkl |
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Users of the data should acknowledge the original authors of the
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