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Information card for entry 1508359
Preview
| Coordinates | 1508359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H33 N O4 |
|---|---|
| Calculated formula | C22 H33 N O4 |
| SMILES | O=C(OC(C)(C)C)[C@H]1[C@H](N([C@@H](c2ccc(OC)cc2)C)C)CCC=C[C@@H]1O |
| Title of publication | Asymmetric Synthesis of the Tropane Alkaloid (+)-Pseudococaine via Ring-Closing Iodoamination. |
| Authors of publication | Brock, E. Anne; Davies, Stephen G.; Lee, James A.; Roberts, Paul M.; Thomson, James E. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 4278 - 4281 |
| a | 10.5891 ± 0.0002 Å |
| b | 10.1907 ± 0.0002 Å |
| c | 20.7473 ± 0.0004 Å |
| α | 90° |
| β | 103.072 ± 0.0008° |
| γ | 90° |
| Cell volume | 2180.83 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for all reflections | 0.1095 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9464 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508359.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1508359.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508359.cif |
| 66339 | 2012-09-09 | cif/ Adding structures of 1508358, 1508359, 1508360, 1508361, 1508362 via cif-deposit CGI script. |
1508359.cif |
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Users of the data should acknowledge the original authors of the
structural data.