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Information card for entry 7113054
Preview
| Coordinates | 7113054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H17 N O2 |
|---|---|
| Calculated formula | C15 H17 N O2 |
| SMILES | c1cc(cc2c1[nH]c(c(c2=O)C(=O)CC)CC)C |
| Title of publication | Highly efficient synthesis of 3-amino-/alkylthio-cyclobut-2-en-1-ones based on the cyclization of acyl ketene dithioacetals. |
| Authors of publication | Zhao, Yu-Long; Yang, Shao-Chun; Di, Chong-Hui; Han, Xiao-Dan; Liu, Qun |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 40 |
| Pages of publication | 7614 - 7616 |
| a | 4.9255 ± 0.0007 Å |
| b | 19.517 ± 0.003 Å |
| c | 13.661 ± 0.002 Å |
| α | 90° |
| β | 93.474 ± 0.002° |
| γ | 90° |
| Cell volume | 1310.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1098 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180244 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30. |
7113054.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 {}' |
7113054.cif |
| 112224 | 2014-04-30 | cif/ Adding structures of 7113054 via cif-deposit CGI script. |
7113054.cif |
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Users of the data should acknowledge the original authors of the
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