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Information card for entry 1506805
Preview
| 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, Sławomir 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506805.cif |
| 176729 | 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 1. |
1506805.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1506805.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506805.cif |
| 51449 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506805 via cif-deposit CGI script. |
1506805.cif |
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Users of the data should acknowledge the original authors of the
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