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Information card for entry 2242160
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| Coordinates | 2242160.cif |
|---|---|
| Structure factors | 2242160.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-(2<i>H</i>-Benzotriazol-2-yl)-2-methylpropanamide |
|---|---|
| Formula | C10 H12 N4 O |
| Calculated formula | C10 H12 N4 O |
| SMILES | C(=O)(C(Cn1nc2c(cccc2)n1)C)N |
| Title of publication | Synthesis and crystal structures of three new benzotriazolylpropanamides |
| Authors of publication | Amenta, Donna S.; Liebing, Phil; Biero, Julia E.; Sherman, Robert J.; Gilje, John W.; Edelmann, Frank T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 880 - 885 |
| a | 5.5961 ± 0.0011 Å |
| b | 9.3462 ± 0.0019 Å |
| c | 10.472 ± 0.002 Å |
| α | 109.83 ± 0.03° |
| β | 90.93 ± 0.03° |
| γ | 97.14 ± 0.03° |
| Cell volume | 510.2 ± 0.2 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199132 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242159, 2242160, 2242161 via cif-deposit CGI script. |
2242160.cif 2242160.hkl |
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Users of the data should acknowledge the original authors of the
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