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Information card for entry 7152111
Preview
| Coordinates | 7152111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H22 F2 N2 O |
|---|---|
| Calculated formula | C30 H22 F2 N2 O |
| SMILES | Fc1ccc(cc1)[C@@H](CC(=O)/C=C/c1ccc(F)cc1)[C@H]1CCc2ccccc2C1=C(C#N)C#N.Fc1ccc(cc1)[C@H](CC(=O)/C=C/c1ccc(F)cc1)[C@@H]1CCc2ccccc2C1=C(C#N)C#N |
| Title of publication | Phosphine-catalyzed [4 + 2] annulation and vinylogous addition reactions between 1,4-dien-3-ones and 1,1-dicyanoalkenes. |
| Authors of publication | Zhou, Rong; Wang, Jianfang; Tian, Junjun; He, Zhengjie |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 773 - 781 |
| a | 12.828 ± 0.002 Å |
| b | 11.141 ± 0.002 Å |
| c | 16.665 ± 0.003 Å |
| α | 90° |
| β | 103.208 ± 0.01° |
| γ | 90° |
| Cell volume | 2318.7 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.0606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
7152111.cif |
| 180307 | 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 7/15/21. |
7152111.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152111.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152111.cif |
| 33524 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7152111, 7152112 via cif-deposit CGI script. |
7152111.cif |
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