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Information card for entry 7117667
Preview
| Coordinates | 7117667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Dimethyl (2S,3R)-3-(3-bromophenyl)-2-cyano-2-(phenylsulfonyl)cyclopropane-1,1-dicarboxylate |
|---|---|
| Formula | C20 H16 Br N O6 S |
| Calculated formula | C20 H16 Br N O6 S |
| SMILES | Brc1cc([C@@H]2C([C@]2(S(=O)(=O)c2ccccc2)C#N)(C(=O)OC)C(=O)OC)ccc1 |
| Title of publication | Asymmetric cyclopropanation of conjugated cyanosulfones using a novel cupreine organocatalyst: rapid access to delta^3^-amino acids |
| Authors of publication | Lewis S. Aitken; Lisa E. Hammond; Rajkumar Sundaram; Kenneth Shankland; Geoffrey D. Brown; Alexander J. A. Cobb |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 13558 |
| a | 8.30101 ± 0.0001 Å |
| b | 10.28989 ± 0.00017 Å |
| c | 23.4389 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2002.07 ± 0.05 Å3 |
| Cell temperature | 150 ± 0.14 K |
| Ambient diffraction temperature | 150 ± 0.14 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117667.cif |
| 153765 | 2015-08-28 | cif/ Adding structures of 7117667 via cif-deposit CGI script. |
7117667.cif |
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Users of the data should acknowledge the original authors of the
structural data.