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Information card for entry 2239465
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| Coordinates | 2239465.cif |
|---|---|
| Structure factors | 2239465.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yl acetate |
|---|---|
| Formula | C9 H13 N3 O4 |
| Calculated formula | C9 H13 N3 O4 |
| SMILES | O=N(=O)c1n(c(nc1)C)CC(OC(=O)C)C |
| Title of publication | 1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yl acetate |
| Authors of publication | Shahid, Hafiz Abdullah; Hussain, Ejaz; Jahangir, Sajid; Yousuf, Sammer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o294 |
| a | 6.1771 ± 0.0005 Å |
| b | 8.9928 ± 0.0007 Å |
| c | 20.3736 ± 0.0016 Å |
| α | 90° |
| β | 90.978 ± 0.002° |
| γ | 90° |
| Cell volume | 1131.58 ± 0.16 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239465.cif 2239465.hkl |
| 181313 | 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 2/23/94. |
2239465.cif 2239465.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. |
2239465.cif 2239465.hkl |
| 110748 | 2014-04-19 | cif/ hkl/ Adding structures of 2239465 via cif-deposit CGI script. |
2239465.cif 2239465.hkl |
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Users of the data should acknowledge the original authors of the
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