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Information card for entry 2240975
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| Coordinates | 2240975.cif |
|---|---|
| Structure factors | 2240975.hkl |
| Original IUCr paper | HTML |
| Common name | cafenstrole |
|---|---|
| Chemical name | <i>N</i>,<i>N</i>-Diethyl-3-mesitylsulfonyl-1<i>H</i>-1,2,4-triazole-1-carboxamide |
| Formula | C16 H22 N4 O3 S |
| Calculated formula | C16 H22 N4 O3 S |
| SMILES | S(=O)(=O)(c1c(cc(cc1C)C)C)c1ncn(n1)C(=O)N(CC)CC |
| Title of publication | Crystal structure of cafenstrole |
| Authors of publication | Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o614 |
| a | 7.28 ± 0.0003 Å |
| b | 8.041 ± 0.0004 Å |
| c | 30.1792 ± 0.0013 Å |
| α | 90° |
| β | 95.29 ± 0.003° |
| γ | 90° |
| Cell volume | 1759.12 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240975.cif 2240975.hkl |
| 153032 | 2015-08-07 | cif/ hkl/ Adding structures of 2240975 via cif-deposit CGI script. |
2240975.cif 2240975.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.