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Information card for entry 4110090
Preview
| Coordinates | 4110090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (4aS)-(E)-2-(4a-methyl-3,4,4a,5,6,7,8,9-octahydrobenzo[7]annulen-2- ylidene)hydrazinecarbothioamide |
|---|---|
| Formula | C13 H21 N3 S |
| Calculated formula | C13 H21 N3 S |
| SMILES | C1=C2[C@](CC/C1=N\NC(=S)N)(CCCCC2)C |
| 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 | 8.3944 ± 0.0002 Å |
| b | 8.0872 ± 0.0001 Å |
| c | 10.3921 ± 0.0002 Å |
| α | 90° |
| β | 90.616 ± 0.001° |
| γ | 90° |
| Cell volume | 705.45 ± 0.02 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
4110090.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110090.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. |
4110090.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 |
4110090.cif |
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Users of the data should acknowledge the original authors of the
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