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Information card for entry 7218695
Preview
| Coordinates | 7218695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,6-di(1H-indol-1-yl)hexa-2,4-diyne |
|---|---|
| Chemical name | 1,6-di(1H-indol-1-yl)hexa-2,4-diyne |
| Formula | C22 H16 N2 |
| Calculated formula | C22 H16 N2 |
| SMILES | n1(c2c(cccc2)cc1)CC#CC#CCn1c2c(cccc2)cc1 |
| Title of publication | An eco-friendly synthesis of novel 3,5-disubstituted-1,2-isoxazoles in PEG-400, employing the Et3N-promoted hydroamination of symmetric and unsymmetric 1,3-diyne-indole derivatives |
| Authors of publication | Bassaco, Mariana; Fortes, Margiani de Paula; Back, Davi Fernando; Kaufman, Teodoro; Silveira, Claudio da Cruz |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 14.3639 ± 0.0005 Å |
| b | 11.0764 ± 0.0004 Å |
| c | 10.205 ± 0.0004 Å |
| α | 90° |
| β | 98.722 ± 0.002° |
| γ | 90° |
| Cell volume | 1604.84 ± 0.1 Å3 |
| Cell temperature | 189 ± 2 K |
| Ambient diffraction temperature | 189 ± 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 | 0.0782 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7218695.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 {}' |
7218695.cif |
| 126585 | 2014-11-07 | cif/ Adding structures of 7218695 via cif-deposit CGI script. |
7218695.cif |
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