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Information card for entry 1506805
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Coordinates | 1506805.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 4-(but-1-enyl)-2,6-dimethoxyphenylpiridine-3-carboxylate |
---|---|
Formula | C18 H19 N O4 |
Calculated formula | C18 H19 N O4 |
SMILES | c1(c(cc(cc1OC)/C=C/CC)OC)OC(=O)c1cnccc1 |
Title of publication | Intramolecular H···H Interactions for the Crystal Structures of [4-((E)-But-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate and [4-((E)-Pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT Calculations on Modeled Styrene Derivatives |
Authors of publication | Grabowski, SÅ‚awomir J.; Pfitzner, Arno; Zabel, Manfred; Dubis, Alina T.; Palusiak, Marcin |
Journal of publication | The Journal of Physical Chemistry B |
Year of publication | 2004 |
Journal volume | 108 |
Journal issue | 6 |
Pages of publication | 1831 |
a | 9.0694 ± 0.0007 Å |
b | 22.47 ± 0.0012 Å |
c | 8.1591 ± 0.0006 Å |
α | 90° |
β | 97.872 ± 0.009° |
γ | 90° |
Cell volume | 1647.1 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 1 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 | 0.0485 |
Residual factor for significantly intense reflections | 0.0325 |
Weighted residual factors for significantly intense reflections | 0.0801 |
Weighted residual factors for all reflections included in the refinement | 0.0851 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.915 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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