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Information card for entry 2020550
Preview
| Coordinates | 2020550.cif |
|---|---|
| Structure factors | 2020550.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(2-Hydroxyethyl)-1-(2-hydroxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline |
|---|---|
| Formula | C19 H23 N O4 |
| Calculated formula | C19 H23 N O4 |
| SMILES | O(c1cc2CCN(C(c2cc1OC)c1c(O)cccc1)CCO)C |
| Title of publication | Synthesis of 2-(2-hydroxyethyl)-1-(2-hydroxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline and pseudosymmetry in its crystal structure |
| Authors of publication | Turgunov, Kambarali K.; Zhurakulov, Sherzod N.; Englert, Ulli; Vinogradova, Valentina I.; Tashkhodjaev, Bakhodir |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| a | 7.429 ± 0.002 Å |
| b | 14.535 ± 0.004 Å |
| c | 15.675 ± 0.004 Å |
| α | 97.575 ± 0.005° |
| β | 98.902 ± 0.005° |
| γ | 92.28 ± 0.005° |
| Cell volume | 1654.5 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1264 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1709 |
| Weighted residual factors for all reflections included in the refinement | 0.207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020550.cif 2020550.hkl |
| 184373 | 2016-07-12 | cif/ hkl/ Adding structures of 2020550 via cif-deposit CGI script. |
2020550.cif 2020550.hkl |
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Users of the data should acknowledge the original authors of the
structural data.