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Information card for entry 4108997
Preview
| Coordinates | 4108997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H15 Br I N O |
|---|---|
| Calculated formula | C13 H15 Br I N O |
| SMILES | Ic1cc(Br)cc(c1N(C(=O)/C(=C/C)C)C)C |
| Title of publication | Low-Temperature Heck Reactions of Axially Chiral o-Iodoacrylanilides Occur with Chirality Transfer: Implications for Catalytic Asymmetric Heck Reactions |
| Authors of publication | Andre J. B. Lapierre; Steven J. Geib; Dennis P. Curran |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 494 - 495 |
| a | 6.5577 ± 0.0007 Å |
| b | 13.4492 ± 0.0013 Å |
| c | 16.1147 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1421.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0156 |
| Residual factor for significantly intense reflections | 0.0148 |
| Weighted residual factors for significantly intense reflections | 0.0372 |
| Weighted residual factors for all reflections included in the refinement | 0.0375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.858 |
| 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. |
4108997.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4108997.cif |
| 178835 | 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 4/10/89. |
4108997.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108997.cif |
| 57746 | 2012-05-18 | cif/ Adding structures of 4108997 via cif-deposit CGI script. |
4108997.cif |
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Users of the data should acknowledge the original authors of the
structural data.