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Information card for entry 2234361
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| Coordinates | 2234361.cif |
|---|---|
| Structure factors | 2234361.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 2-bromobenzoate |
|---|---|
| Formula | C13 H12 Br N3 O4 |
| Calculated formula | C13 H12 Br N3 O4 |
| SMILES | Brc1ccccc1C(=O)OCCn1c(N(=O)=O)cnc1C |
| Title of publication | 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 2-bromobenzoate |
| Authors of publication | Zeb, Aurang; Yousuf, Sammer; Basha, Fatima Z. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1218 |
| a | 14.554 ± 0.004 Å |
| b | 8.836 ± 0.002 Å |
| c | 11.563 ± 0.003 Å |
| α | 90° |
| β | 105.427 ± 0.006° |
| γ | 90° |
| Cell volume | 1433.4 ± 0.6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0588 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (current) | 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 2/23/43. |
2234361.cif 2234361.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. |
2234361.cif 2234361.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234361.cif 2234361.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234361.cif 2234361.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234361.cif 2234361.hkl |
| 55633 | 2012-05-05 | cif/ Adding structures of 2234361 via cif-deposit CGI script. |
2234361.cif |
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Users of the data should acknowledge the original authors of the
structural data.