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Information card for entry 1506806
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Coordinates | 1506806.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 4-(pent-1-enyl)-2,6-dimethoxyphenylpiridine-3-carboxylate |
---|---|
Formula | C19 H21 N O4 |
Calculated formula | C19 H21 N O4 |
SMILES | c1(c(cc(cc1OC)/C=C/CCC)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 | 8.9277 ± 0.0006 Å |
b | 23.583 ± 0.001 Å |
c | 8.1672 ± 0.0005 Å |
α | 90° |
β | 98.186 ± 0.008° |
γ | 90° |
Cell volume | 1702.02 ± 0.17 Å3 |
Cell temperature | 173 ± 1 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 | 0.0682 |
Residual factor for significantly intense reflections | 0.0555 |
Weighted residual factors for significantly intense reflections | 0.1545 |
Weighted residual factors for all reflections included in the refinement | 0.1633 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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