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Information card for entry 2239679
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| Coordinates | 2239679.cif |
|---|---|
| Structure factors | 2239679.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Bromo-5-<i>tert</i>-butyl-<i>N</i>-methyl-<i>N</i>-[2-(methylamino)phenyl]-3-(1-methyl-1<i>H</i>-benzimidazol-2-yl)benzamide |
|---|---|
| Formula | C27 H29 Br N4 O |
| Calculated formula | C27 H29 Br N4 O |
| SMILES | Brc1c(c2n(C)c3ccccc3n2)cc(cc1C(=O)N(C)c1ccccc1NC)C(C)(C)C |
| Title of publication | 2-Bromo-5-<i>tert</i>-butyl-<i>N</i>-methyl-<i>N</i>-[2-(methylamino)phenyl]-3-(1-methyl-1<i>H</i>-benzimidazol-2-yl)benzamide |
| Authors of publication | Prasad, Poonam Rajesh; Das, Shikha; Singh, Harkesh B.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o822 - o823 |
| a | 34.4327 ± 0.0013 Å |
| b | 9.4152 ± 0.0002 Å |
| c | 17.1092 ± 0.0007 Å |
| α | 90° |
| β | 118.312 ± 0.005° |
| γ | 90° |
| Cell volume | 4883.1 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239679.cif 2239679.hkl |
| 181315 | 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 2/23/96. |
2239679.cif 2239679.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. |
2239679.cif 2239679.hkl |
| 118116 | 2014-06-26 | cif/ hkl/ Adding structures of 2239679 via cif-deposit CGI script. |
2239679.cif 2239679.hkl |
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