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Information card for entry 7154977
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| Coordinates | 7154977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2R,3R)-dimethyl 2-cyano-3-phenyl-2-(pyridin-4-yl)cyclopropane-1,1-dicarboxylate |
|---|---|
| Formula | C19 H16 N2 O4 |
| Calculated formula | C19 H16 N2 O4 |
| SMILES | c1ccccc1[C@H]1C([C@]1(C#N)c1ccncc1)(C(=O)OC)C(=O)OC.c1ccccc1[C@@H]1C([C@@]1(C#N)c1ccncc1)(C(=O)OC)C(=O)OC |
| Title of publication | Enantioselective cyclopropanation of (Z)-3-substituted-2-(4-pyridyl)-acrylonitriles catalyzed by Cinchona ammonium salts. |
| Authors of publication | Del Fiandra, Claudia; Moccia, Maria; Adamo, Mauro F. A. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 3105 - 3111 |
| a | 9.5857 ± 0.0004 Å |
| b | 10.48 ± 0.0005 Å |
| c | 16.9107 ± 0.0008 Å |
| α | 90° |
| β | 100.401 ± 0.0012° |
| γ | 90° |
| Cell volume | 1670.9 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154977.cif |
| 181791 | 2016-04-05 | cif/ Updating files of 7154977 Original log message: Adding full bibliography for 7154977.cif. |
7154977.cif |
| 176716 | 2016-02-18 | cif/ Adding structures of 7154977 via cif-deposit CGI script. |
7154977.cif |
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Users of the data should acknowledge the original authors of the
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