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Information card for entry 4024715
Preview
| Coordinates | 4024715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H26 F3 N5 O3 S |
|---|---|
| Calculated formula | C20 H26 F3 N5 O3 S |
| SMILES | n1[n+](c2n(c1NC(CC(C)(C)C)(C)C)cccc2)c1ncccc1.C(S(=O)(=O)[O-])(F)(F)F |
| Title of publication | A Straightforward, One-Pot Protocol for the Synthesis of Fused 3-Aminotriazoles |
| Authors of publication | Horacio Comas; Gérald Bernardinelli; Dominique Swinnen |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 5553 - 5558 |
| a | 11.7327 Å |
| b | 13.6679 ± 0.0006 Å |
| c | 28.761 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4612.2 ± 0.4 Å3 |
| Cell temperature | 200 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for all reflections included in the refinement | 0.042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.38 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4024715.cif |
| 178426 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/47. |
4024715.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 {}' |
4024715.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024715.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024715.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024715.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024715.cif |
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Users of the data should acknowledge the original authors of the
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