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Information card for entry 1547390
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Coordinates | 1547390.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-[2-(3-Cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-ethoxy]-4,6-dimethyl- nicotinonitrile |
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Formula | C18 H18 N4 O2 |
Calculated formula | C18 H18 N4 O2 |
SMILES | O=c1n(c(cc(c1C#N)C)C)CCOc1nc(cc(c1C#N)C)C |
Title of publication | Molecular Docking Study of Conformational Polymorph: Building Block of Crystal Chemistry |
Authors of publication | Rashmi Dubey; Ashish Kumar Tewari; Ved Prakash Singh; Praveen Singh; Jawahar Singh Dangi; Carmen Puerta; Pedro Valerga; Rajni Kant |
Journal of publication | Tne Scientific World Journal |
Year of publication | 2013 |
Journal volume | 2013 |
Pages of publication | 309710 |
a | 10.025 ± 0.002 Å |
b | 13.356 ± 0.003 Å |
c | 11.964 ± 0.002 Å |
α | 90° |
β | 94.19 ± 0.03° |
γ | 90° |
Cell volume | 1597.6 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0528 |
Residual factor for significantly intense reflections | 0.0505 |
Weighted residual factors for significantly intense reflections | 0.1041 |
Weighted residual factors for all reflections included in the refinement | 0.1054 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1547390.html
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