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Information card for entry 4101615
Preview
| Coordinates | 4101615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 I N O3 |
|---|---|
| Calculated formula | C16 H18 I N O3 |
| SMILES | Ic1ccccc1N([C@@H]1CC[C@H](OC(=O)C)C=C1)C(=O)C.Ic1ccccc1N([C@H]1CC[C@@H](OC(=O)C)C=C1)C(=O)C |
| Title of publication | Radical and Heck cyclizations of diastereomeric o-haloanilide atropisomers. |
| Authors of publication | Guthrie, David B.; Geib, Steven J.; Curran, Dennis P. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Journal issue | 1 |
| Pages of publication | 115 - 122 |
| a | 9.7112 ± 0.0015 Å |
| b | 11.6237 ± 0.0017 Å |
| c | 14.127 ± 0.002 Å |
| α | 90° |
| β | 94.332 ± 0.003° |
| γ | 90° |
| Cell volume | 1590.1 ± 0.4 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| 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. |
4101615.cif |
| 178762 | 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 4/10/16. |
4101615.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101615.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101615.cif |
| 21812 | 2011-06-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4101615 via cif-deposit CGI script. |
4101615.cif |
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Users of the data should acknowledge the original authors of the
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