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Information card for entry 2241328
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| Coordinates | 2241328.cif |
|---|---|
| Structure factors | 2241328.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-2-(thiazol-4-yl)-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C16 H17 N3 O2 S |
| Calculated formula | C16 H17 N3 O2 S |
| SMILES | c1nc(cs1)c1nc2ccccc2n1CC1COC(C)(C)O1 |
| Title of publication | Crystal structure of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(thiazol-4-yl)-1<i>H</i>-benzimidazole |
| Authors of publication | Gueddar, Hicham; Bouhfid, Rachid; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o951 - o952 |
| a | 9.3177 ± 0.0005 Å |
| b | 9.3786 ± 0.0006 Å |
| c | 9.5418 ± 0.0006 Å |
| α | 78.739 ± 0.004° |
| β | 78.777 ± 0.003° |
| γ | 73.632 ± 0.003° |
| Cell volume | 775.95 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0855 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241328.cif 2241328.hkl |
| 170406 | 2015-11-19 | cif/ hkl/ Adding structures of 2241328 via cif-deposit CGI script. |
2241328.cif 2241328.hkl |
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Users of the data should acknowledge the original authors of the
structural data.