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Information card for entry 7216462
Preview
| Coordinates | 7216462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | LWJ-161C |
|---|---|
| Formula | C17 H15 N3 O |
| Calculated formula | C17 H15 N3 O |
| SMILES | O=C(c1nnn(c2ccccc2)c1C)c1ccc(cc1)C |
| Title of publication | Direct access to 1,2,3-triazoles through organocatalytic 1,3-dipolar cycloaddition reaction of allyl ketones with azides |
| Authors of publication | Li, Wenjun; Du, Zhiyun; Huang, Jiayao; Jia, Qianfa; Zhang, Kun; Wang, Jian |
| Journal of publication | Green Chemistry |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 6 |
| Pages of publication | 3003 |
| a | 14.9957 ± 0.0012 Å |
| b | 7.6225 ± 0.0006 Å |
| c | 11.9828 ± 0.001 Å |
| α | 90° |
| β | 91.022 ± 0.003° |
| γ | 90° |
| Cell volume | 1369.47 ± 0.19 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180495 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64. |
7216462.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 {}' |
7216462.cif |
| 116078 | 2014-06-06 | cif/ Adding structures of 7216462 via cif-deposit CGI script. |
7216462.cif |
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Users of the data should acknowledge the original authors of the
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