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Information card for entry 7218553
Preview
| Coordinates | 7218553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H15 N3 O3 S2 |
|---|---|
| Calculated formula | C16 H15 N3 O3 S |
| SMILES | s1c(C(=O)c2nn(nc2c2cc(OC)c(OC)cc2)C)ccc1 |
| Title of publication | ZrO2 -supported Cu (ll) - β-cyclodextrin complex: Construction of 2, 4, 5-trisubstituted -1, 2, 3-triazoles via Azide-chalcone oxidative Cycloaddition and Post-Triazole Alkylation |
| Authors of publication | Girish, Yarabally R.; Sharath kumar, Kothanahally S; Muddegowda, Umashankar; Lokanath, Neartur Krishnappagowda; Rangappa, Kanchugarakoppal S.; shashikanth, seena |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 7.5729 ± 0.0013 Å |
| b | 9.0487 ± 0.0016 Å |
| c | 22.692 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1555 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.0812 |
| Weighted residual factors for significantly intense reflections | 0.2221 |
| Weighted residual factors for all reflections included in the refinement | 0.2649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.311 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180516 (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 7/21/85. |
7218553.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7218553.cif |
| 125585 | 2014-10-21 | cif/ Adding structures of 7218553 via cif-deposit CGI script. |
7218553.cif |
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