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Information card for entry 2229352
Preview
| Coordinates | 2229352.cif |
|---|---|
| Structure factors | 2229352.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(4-<i>tert</i>-Butylphenyl)sulfonyl]-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C17 H18 N2 O2 S |
| Calculated formula | C17 H18 N2 O2 S |
| SMILES | CC(c1ccc(cc1)S(=O)(=O)n1cnc2c1cccc2)(C)C |
| Title of publication | 1-[(4-<i>tert</i>-Butylphenyl)sulfonyl]-1<i>H</i>-benzimidazole |
| Authors of publication | Abdireymov, K. B.; Mukhamedov, N. S.; Okmanov, R. Ya.; Ayimbetov, M. J.; Shakhidoyatov, Kh. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o709 |
| a | 12.142 ± 0.002 Å |
| b | 8.894 ± 0.0018 Å |
| c | 15.324 ± 0.003 Å |
| α | 90° |
| β | 96.78 ± 0.03° |
| γ | 90° |
| Cell volume | 1643.3 ± 0.5 Å3 |
| Cell temperature | 302 ± 2 K |
| Ambient diffraction temperature | 302 ± 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 | 0.0844 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229352.cif 2229352.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229352.cif 2229352.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229352.cif 2229352.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. | 2229352.cif 2229352.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229352.cif 2229352.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229352.cif 2229352.hkl |
| 17397 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229352 via cif-deposit CGI script. |
2229352.cif |
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