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Information card for entry 4110089
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| Coordinates | 4110089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (1S,7R,8S)-(7-Hydroxybicyclo[5.2.0]nonan-8-yl)methyl 4-Bromophenylcarbamate |
|---|---|
| Formula | C17 H22.67 Br N O3.33 |
| Calculated formula | C17 H22.6667 Br N O3.33333 |
| SMILES | Brc1ccc(NC(=O)OC[C@H]2[C@@]3([C@@H](CCCCC3)C2)O)cc1.O |
| Title of publication | Highly Enantioselective [2+2]-Cycloaddition Reactions Catalyzed by a Chiral Aluminum Bromide Complex |
| Authors of publication | Eda Canales; E. J. Corey |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12686 - 12687 |
| a | 9.066 ± 0.0003 Å |
| b | 14.5671 ± 0.0005 Å |
| c | 20.5696 ± 0.0008 Å |
| α | 74.904 ± 0.001° |
| β | 89.009 ± 0.001° |
| γ | 81.677 ± 0.001° |
| Cell volume | 2594.57 ± 0.16 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0639 |
| Weighted residual factors for all reflections included in the refinement | 0.0699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.87 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178871 (current) | 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 4/11/00. |
4110089.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110089.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. |
4110089.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 |
4110089.cif |
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Users of the data should acknowledge the original authors of the
structural data.