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Information card for entry 7154164
Preview
| Coordinates | 7154164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 F N2 |
|---|---|
| Calculated formula | C16 H13 F N2 |
| SMILES | Fc1ccc(/C(C#N)=C/NCc2ccccc2)cc1 |
| Title of publication | Sc(OTf)3-mediated 1,3-dipolar cycloaddition-ring cleavage-rearrangement: a highly stereoselective access to Z-β-enaminonitriles. |
| Authors of publication | Wang, Ying-chun; Xie, Yu-yang; Tan, Xian-chun; Wang, Heng-shan; Pan, Ying-ming |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 513 - 519 |
| a | 5.8434 ± 0.0017 Å |
| b | 10.203 ± 0.003 Å |
| c | 22.194 ± 0.006 Å |
| α | 90° |
| β | 94.84 ± 0.005° |
| γ | 90° |
| Cell volume | 1318.5 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
7154164.cif |
| 180327 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41. |
7154164.cif |
| 133477 | 2015-03-06 | cif/ Updating files of 7154163, 7154164 Original log message: Adding full bibliography for 7154163--7154164.cif. |
7154164.cif |
| 125724 | 2014-10-23 | cif/ Adding structures of 7154163, 7154164 via cif-deposit CGI script. |
7154164.cif |
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