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Information card for entry 2021712
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| Coordinates | 2021712.cif |
|---|---|
| Structure factors | 2021712.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2-[4-(Cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4<i>H</i>-1,3-benzothiazin-4-one |
|---|---|
| Formula | C20 H23 F3 N4 O3 S |
| Calculated formula | C20 H23 F3 N4 O3 S |
| Title of publication | Macozinone: revised synthesis and crystal structure of a promising new drug for treating drug-sensitive and drug-resistant tuberculosis |
| Authors of publication | Zhang, Gang; Aldrich, Courtney C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 15.051 ± 0.007 Å |
| b | 5.295 ± 0.002 Å |
| c | 26.548 ± 0.011 Å |
| α | 90° |
| β | 97.372 ± 0.007° |
| γ | 90° |
| Cell volume | 2098.3 ± 1.5 Å3 |
| Cell temperature | 205 K |
| Ambient diffraction temperature | 205 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216794 (current) | 2019-07-06 | cif/ hkl/ Adding structures of 2021712 via cif-deposit CGI script. |
2021712.cif 2021712.hkl |
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Users of the data should acknowledge the original authors of the
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