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Information card for entry 4031532
Preview
| Coordinates | 4031532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Trifluormethilamide like-cumeno system |
|---|---|
| Formula | C21 H20 F3 N O4 |
| Calculated formula | C21 H20 F3 N O4 |
| SMILES | O(c1c(OC)cc2CCN(C3Cc4c(c1c23)c(OC)ccc4)C(=O)C(F)(F)F)C |
| Title of publication | Total Syntheses of Aporphine Alkaloids via Benzyne Chemistry: An Approach to the Formation of Aporphine Cores. |
| Authors of publication | Rossini, Allan F. C.; Muraca, Ana Carolina A.; Casagrande, Gleison A.; Raminelli, Cristiano |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 20 |
| Pages of publication | 10033 - 10040 |
| a | 8.5712 ± 0.0007 Å |
| b | 9.4277 ± 0.0008 Å |
| c | 11.6959 ± 0.0009 Å |
| α | 102.743 ± 0.002° |
| β | 93.346 ± 0.002° |
| γ | 96.979 ± 0.002° |
| Cell volume | 911.45 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031532.cif |
| 170091 | 2015-11-06 | cif/ Updating files of 4031532 Original log message: Adding full bibliography for 4031532.cif. |
4031532.cif |
| 159038 | 2015-09-30 | cif/ Adding structures of 4031532 via cif-deposit CGI script. |
4031532.cif |
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Users of the data should acknowledge the original authors of the
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