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Information card for entry 7216906
Preview
| Coordinates | 7216906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-methyl-4,6-diphenyl-2-dicyanomethylene-1,2,5,6-tetrahydronicotinonitrile |
|---|---|
| Formula | C25 H22 N4 O |
| Calculated formula | C25 H22 N4 O |
| SMILES | O=C(C)C.N1C(=C(C#N)C#N)C(=C(CC1(C)c1ccccc1)c1ccccc1)C#N |
| Title of publication | Regiochemistry in alkylation, acylation and methoxycarbonylation of alkali salts from 2-substituted alkenylpropanedinitriles |
| Authors of publication | Karlsen, Hege; Songe, Pål H.; Sunsby, Lise Kristin; Hagen, Lise Cathrine; Kolsaker, Per; Rømming, Christian |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 5 |
| Pages of publication | 497 |
| a | 7.0992 ± 0.0001 Å |
| b | 18.2612 ± 0.0003 Å |
| c | 16.496 ± 0.0003 Å |
| α | 90° |
| β | 100.472 ± 0.001° |
| γ | 90° |
| Cell volume | 2102.92 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0764 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1424 |
| Weighted residual factors for all reflections included in the refinement | 0.1572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216906.cif |
| 180500 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69. |
7216906.cif |
| 118552 | 2014-06-30 | cif/ Adding structures of 7216906, 7216907 via cif-deposit CGI script. |
7216906.cif |
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Users of the data should acknowledge the original authors of the
structural data.