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Information card for entry 4106339
Preview
| Coordinates | 4106339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 N2 O2 |
|---|---|
| Calculated formula | C20 H22 N2 O2 |
| SMILES | c12ccc(cc1c(ccn2)C(=O)[C@H]1C[C@H]2[C@H](CN1CC2)C=C)OC |
| Title of publication | Conformational Study of 9-Dehydro-9-Trifluoromethyl Cinchona Alkaloids via 19F NMR Spectroscopy: Emergence of Trifluoromethyl Moiety as a Conformational Stabilizer and a Probe |
| Authors of publication | G. K. Surya Prakash; Fang Wang; Chuanfa Ni; Jingguo Shen; Ralf Haiges; Andrei K. Yudin; Thomas Mathew; George A. Olah |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 9992 - 9995 |
| a | 8.293 ± 0.002 Å |
| b | 8.115 ± 0.002 Å |
| c | 12.531 ± 0.003 Å |
| α | 90° |
| β | 95.021 ± 0.004° |
| γ | 90° |
| Cell volume | 840.1 ± 0.4 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1113 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106339.cif |
| 178809 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63. |
4106339.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106339.cif |
| 53139 | 2012-04-18 | cif/ Adding structures of 4106339 via cif-deposit CGI script. |
4106339.cif |
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Users of the data should acknowledge the original authors of the
structural data.