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Information card for entry 4512653
Preview
| Coordinates | 4512653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile |
|---|---|
| Formula | C13 H10 N2 O |
| Calculated formula | C13 H10 N2 O |
| SMILES | [nH]1c(c2ccccc2)cc(c(c1=O)C#N)C |
| Title of publication | Design and Synthesis of 2-Pyridone Based Flexible Dimers and Their Conformational Study through X-ray Diffraction and Density Functional Theory: Perspective of Cyclooxygenase-2 Inhibition |
| Authors of publication | Rai, Sunil K.; Khanam, Shaziya; Khanna, Ranjana S.; Tewari, Ashish K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1430 |
| a | 12.8823 ± 0.0017 Å |
| b | 7.2371 ± 0.0008 Å |
| c | 12.9568 ± 0.0017 Å |
| α | 90° |
| β | 119.16 ± 0.018° |
| γ | 90° |
| Cell volume | 1054.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.1718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179674 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/26. |
4512653.cif |
| 134756 | 2015-04-04 | cif/ Updating files of 4512653, 4512654, 4512655 Original log message: Adding full bibliography for 4512653--4512655.cif. |
4512653.cif |
| 131197 | 2015-02-06 | cif/ Adding structures of 4512653, 4512654, 4512655 via cif-deposit CGI script. |
4512653.cif |
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Users of the data should acknowledge the original authors of the
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