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Information card for entry 4101614
Preview
| Coordinates | 4101614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H20 I N O |
|---|---|
| Calculated formula | C16 H20 I N O |
| SMILES | Ic1c(N(C2C=CCCC2)C(=O)C)c(cc(c1)C)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 | 9.3192 ± 0.0003 Å |
| b | 9.4812 ± 0.0003 Å |
| c | 19.0469 ± 0.0007 Å |
| α | 98.053 ± 0.001° |
| β | 96.624 ± 0.001° |
| γ | 101.069 ± 0.001° |
| Cell volume | 1617.72 ± 0.09 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
4101614.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. |
4101614.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101614.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101614.cif |
| 21811 | 2011-06-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4101614 via cif-deposit CGI script. |
4101614.cif |
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Users of the data should acknowledge the original authors of the
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