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Information card for entry 2007449
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| Coordinates | 2007449.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Benzothiazolyl)-3,3,3-trichloro-2-propanol |
|---|---|
| Formula | C10 H8 Cl3 N O S |
| Calculated formula | C10 H8 Cl3 N O S |
| SMILES | s1c(nc2ccccc12)CC(O)C(Cl)(Cl)Cl |
| Title of publication | 1-(1,3-Benzothiazol-2-yl)-3,3,3-trichloro-2-propanol |
| Authors of publication | Viktor Vrábel; Július Sivý; Drahomír Oktavec; Alexander Bartovič |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 7 |
| Pages of publication | 984 - 985 |
| a | 21.595 ± 0.013 Å |
| b | 12.323 ± 0.007 Å |
| c | 9.266 ± 0.006 Å |
| α | 90° |
| β | 98.9 ± 0.05° |
| γ | 90° |
| Cell volume | 2436 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.12 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections | 0.078 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Goodness-of-fit parameter for all reflections | 0.851 |
| Goodness-of-fit parameter for significantly intense reflections | 1.149 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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