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Information card for entry 8103362
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| Coordinates | 8103362.cif |
|---|---|
| External links | PubChem |
| Chemical name | 4-[2-(2-chlorophenyl)-vinyl]-6,6-dimethyl-2-oxo-1,2,5,6-tetrahydropyridine -3-carbonitrile |
|---|---|
| Formula | C16 H15 Cl N2 O |
| Calculated formula | C16 H15 Cl N2 O |
| SMILES | Clc1c(/C=C/C2=C(C(=O)NC(C2)(C)C)C#N)cccc1 |
| Title of publication | Crystal structure of 4-[2-(2-chlorophenyl)vinyl]-6,6-dimethyl-2-oxo-1,2,5,6-tetrahydropyridine-3-carbonitrile, C16H15ClN2O |
| Authors of publication | Sergey Belyakov; Daina Jansone; Edgars Abele; Mendel Fleisher |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2012 |
| Journal volume | 227 |
| Journal issue | 2 |
| Pages of publication | 175 |
| a | 7.6036 ± 0.0004 Å |
| b | 10.152 ± 0.0007 Å |
| c | 10.479 ± 0.0008 Å |
| α | 102.272 ± 0.003° |
| β | 108.689 ± 0.003° |
| γ | 96.463 ± 0.003° |
| Cell volume | 734.33 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1194 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1451 |
| Weighted residual factors for all reflections included in the refinement | 0.176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103362.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103362.cif |
| 62123 | 2012-07-07 | cif/ Adding structures of 8103362 via cif-deposit CGI script. |
8103362.cif |
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Users of the data should acknowledge the original authors of the
structural data.