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Information card for entry 2204628
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| Coordinates | 2204628.cif |
|---|---|
| Structure factors | 2204628.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-[(2-butyl-4-chloro-5-formyl-1H-imidazol-1-yl)methyl]benzoate |
|---|---|
| Formula | C17 H19 Cl N2 O3 |
| Calculated formula | C17 H19 Cl N2 O3 |
| SMILES | Clc1nc(n(c1C=O)Cc1ccc(cc1)C(=O)OC)CCCC |
| Title of publication | Methyl 4-[(2-butyl-4-chloro-5-formyl-1<i>H</i>-imidazol-1-yl)methyl]benzoate |
| Authors of publication | Fengke Yang; Hailian Xiao; Fangfang Jian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 12 |
| Pages of publication | o2266 - o2267 |
| a | 11.946 ± 0.002 Å |
| b | 9.7085 ± 0.0019 Å |
| c | 15.247 ± 0.003 Å |
| α | 90° |
| β | 99.26 ± 0.03° |
| γ | 90° |
| Cell volume | 1745.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1216 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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