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Information card for entry 4110248
Preview
| Coordinates | 4110248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H18 Br N O2 |
|---|---|
| Calculated formula | C23 H18 Br N O2 |
| SMILES | Brc1ccc([C@H](N2C(=O)Oc3c2cccc3)[C@H](C=C)c2ccccc2)cc1 |
| Title of publication | Highly Enantioselective Imine Cinnamylation with a Remarkable Diastereochemical Switch |
| Authors of publication | John D. Huber; James L. Leighton |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 14552 - 14553 |
| a | 6.987 ± 0.0014 Å |
| b | 24.587 ± 0.005 Å |
| c | 11.022 ± 0.002 Å |
| α | 90° |
| β | 90.99 ± 0.03° |
| γ | 90° |
| Cell volume | 1893.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0984 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.1667 |
| Weighted residual factors for all reflections included in the refinement | 0.1781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110248.cif |
| 178873 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/02. |
4110248.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110248.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110248.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110248.cif |
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Users of the data should acknowledge the original authors of the
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