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Information card for entry 2240902
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| Coordinates | 2240902.cif |
|---|---|
| Structure factors | 2240902.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Hydroxymethyl-1,2,3,4-tetrahydroisoquinolin-1-one |
|---|---|
| Formula | C10 H11 N O2 |
| Calculated formula | C10 H11 N O2 |
| SMILES | O=C1N[C@@H](Cc2c1cccc2)CO |
| Title of publication | Crystal structure of 3-hydroxymethyl-1,2,3,4-tetrahydroisoquinolin-1-one |
| Authors of publication | Caracelli, Ignez; Hino, Camila Lury; Zukerman-Schpector, Julio; Biaggio, Francisco Carlos; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o558 - o559 |
| a | 6.2846 ± 0.0001 Å |
| b | 13.8914 ± 0.0001 Å |
| c | 19.5592 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1707.56 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0264 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240902.cif 2240902.hkl |
| 140986 | 2015-07-08 | cif/ hkl/ Adding structures of 2240902 via cif-deposit CGI script. |
2240902.cif 2240902.hkl |
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Users of the data should acknowledge the original authors of the
structural data.