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Information card for entry 2019989
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| Coordinates | 2019989.cif |
|---|---|
| Structure factors | 2019989.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(7-Chloroquinolin-4-yl)thiosemicarbazide‒methanol‒water (2/1/1) |
|---|---|
| Formula | C10.5 H12 Cl N4 O S |
| Calculated formula | C10.5 H12 Cl N4 O S |
| SMILES | S=C(NN=C1C=CNc2cc(Cl)ccc12)N.O.OC |
| Title of publication | 1-(7-Chloro-1,4-dihydroquinolin-4-ylidene)thiosemicarbazide and its hydrochloride: evidence for the existence of a stable imine tautomer in the solid state of 4-aminoquinoline free bases, an anomalous case in nitrogen heterocycles |
| Authors of publication | Machado, Rafael C.; Grazul, Richard M.; Diniz, Renata |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| a | 7.1462 ± 0.0002 Å |
| b | 13.1927 ± 0.0005 Å |
| c | 13.6379 ± 0.0005 Å |
| α | 94.905 ± 0.003° |
| β | 104.416 ± 0.003° |
| γ | 101.579 ± 0.003° |
| Cell volume | 1207.42 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for all reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections | 0.973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188723 (current) | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2019989.cif 2019989.hkl |
| 181869 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019989.cif 2019989.hkl |
| 139275 | 2015-06-17 | cif/ hkl/ Adding structures of 2019989, 2019990 via cif-deposit CGI script. |
2019989.cif 2019989.hkl |
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Users of the data should acknowledge the original authors of the
structural data.