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Information card for entry 1551017
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| Coordinates | 1551017.cif |
|---|---|
| Structure factors | 1551017.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-{[(2-Hydroxyethyl)sulfanyl]methyl}quinolin-8-ol |
|---|---|
| Formula | C12 H13 N O2 S |
| Calculated formula | C12 H13 N O2 S |
| SMILES | S(Cc1ccc(O)c2ncccc12)CCO |
| Title of publication | 5-{[(2-Hydroxyethyl)sulfanyl]methyl}quinolin-8-ol |
| Authors of publication | Rbaa, Mohamed; Ramli, Youssef; Lakhrissi, Younes; Mague, Joel; Lakhrissi, Brahim |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | x190625 |
| a | 11.8362 ± 0.0007 Å |
| b | 11.7958 ± 0.0007 Å |
| c | 7.8459 ± 0.0005 Å |
| α | 90° |
| β | 91.673 ± 0.001° |
| γ | 90° |
| Cell volume | 1094.96 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215043 (current) | 2019-05-11 | cif/ hkl/ Adding structures of 1551017 via cif-deposit CGI script. |
1551017.cif 1551017.hkl |
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Users of the data should acknowledge the original authors of the
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