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Information card for entry 2237659
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| Coordinates | 2237659.cif |
|---|---|
| Structure factors | 2237659.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-Amino-<i>N</i>-<i>tert</i>-butyl-5-oxo-3-(propan-2-yl)-1<i>H</i>-1,2,4-triazole-1-carboxamide |
|---|---|
| Formula | C10 H19 N5 O2 |
| Calculated formula | C10 H19 N5 O2 |
| SMILES | O=C1N(N)C(=NN1C(=O)NC(C)(C)C)C(C)C |
| Title of publication | Amicarbazone |
| Authors of publication | Kaur, Manpreet; Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Siddaraju, B. P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o603 |
| a | 11.0298 ± 0.0002 Å |
| b | 12.2135 ± 0.0004 Å |
| c | 14.8542 ± 0.0004 Å |
| α | 92.244 ± 0.002° |
| β | 95.702 ± 0.0019° |
| γ | 93.379 ± 0.002° |
| Cell volume | 1985.64 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237659.cif 2237659.hkl |
| 181298 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/76. |
2237659.cif 2237659.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237659.cif 2237659.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237659.cif 2237659.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237659.cif 2237659.hkl |
| 85405 | 2013-05-07 | cif/ Adding structures of 2237659 via cif-deposit CGI script. |
2237659.cif |
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Users of the data should acknowledge the original authors of the
structural data.