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Information card for entry 4030203
Preview
| Coordinates | 4030203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 N2 |
|---|---|
| Calculated formula | C16 H14 N2 |
| SMILES | n1c(N)c(c(c2ccccc12)C)c1ccccc1 |
| Title of publication | One-pot synthesis of multisubstituted 2-aminoquinolines from annulation of 1-aryl tetrazoles with internal alkynes via double C-H activation and denitrogenation. |
| Authors of publication | Zhang, Lei; Zheng, Liyao; Guo, Biao; Hua, Ruimao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11541 - 11548 |
| a | 9.362 ± 0.003 Å |
| b | 9.812 ± 0.003 Å |
| c | 14.178 ± 0.005 Å |
| α | 90° |
| β | 97.93 ± 0.04° |
| γ | 90° |
| Cell volume | 1289.9 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.071 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030203.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030203.cif |
| 131389 | 2015-02-07 | cif/ Updating files of 4030202, 4030203 Original log message: Adding full bibliography for 4030202--4030203.cif. |
4030203.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 {}' |
4030203.cif |
| 127707 | 2014-11-21 | cif/ Adding structures of 4030203 via cif-deposit CGI script. |
4030203.cif |
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Users of the data should acknowledge the original authors of the
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