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Information card for entry 8102011
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| Coordinates | 8102011.cif |
|---|---|
| External links | ChemSpider |
| Common name | Zardaverine |
|---|---|
| Chemical name | 6-(4-difluoromethoxy-3-methoxyphenyl)-3(2H)-pyridazinone |
| Formula | C12 H10 F2 N2 O3 |
| Calculated formula | C12 H10 F2 N2 O3 |
| SMILES | FC(Oc1ccc(cc1OC)c1n[nH]c(=O)cc1)F |
| Title of publication | Crystal structure of 6-(4-difluoromethoxy-3-methoxy-phenyl)-3(2H)- pyridazinone, C~12~H~10~F~2~N~2~O~3~ |
| Authors of publication | Doyle, C. R.; Zimmerman, M. D.; Chruszcz, M.; Cymborowski, M.; Gawlicka-Chruszcz, A.; Minor, W. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 359 - 360 |
| a | 7.239 ± 0.001 Å |
| b | 15.838 ± 0.001 Å |
| c | 10.099 ± 0.001 Å |
| α | 90° |
| β | 91.991 ± 0.006° |
| γ | 90° |
| Cell volume | 1157.2 ± 0.2 Å3 |
| Cell temperature | 109 ± 2 K |
| Ambient diffraction temperature | 109 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0354 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Method of determination | single crystal |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54179 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~2,3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102011.cif |
| 176728 | 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 8. |
8102011.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 {}' |
8102011.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102011.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102011.cif |
| 12750 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102011 via cif-deposit CGI script. |
8102011.cif |
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Users of the data should acknowledge the original authors of the
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