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Information card for entry 2311612
Preview
| Coordinates | 2311612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H20 Cl N O2 |
|---|---|
| Calculated formula | C14 H20 Cl N O2 |
| Title of publication | Preparation and structural analysis of (±)-threo-ritalinic acid. |
| Authors of publication | Wyss, Sara; Werner, Irmgard A.; Schweizer, W. Bernd; Ametamey, Simon M.; Milicevic Sephton, Selena |
| Journal of publication | Acta crystallographica. Section C, Crystal structure communications |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 11 |
| Pages of publication | 1225 - 1228 |
| a | 20.781 ± 0.004 Å |
| b | 9.1981 ± 0.0013 Å |
| c | 7.3785 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1410.4 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.2314 |
| Residual factor for significantly intense reflections | 0.0903 |
| Weighted residual factors for significantly intense reflections | 0.2205 |
| Weighted residual factors for all reflections included in the refinement | 0.3017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246024 (current) | 2019-12-26 | cif/ Adding structures of 2311612 via cif-deposit CGI script. |
2311612.cif |
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Users of the data should acknowledge the original authors of the
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