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Information card for entry 2238247
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| Coordinates | 2238247.cif |
|---|---|
| Structure factors | 2238247.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>meso</i>-4,4'-Dimethoxy-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol |
|---|---|
| Formula | C23 H30 N2 O4 |
| Calculated formula | C23 H30 N2 O4 |
| SMILES | COc1ccc(c(c1)CN1CN([C@@H]2[C@H]1CCCC2)Cc1cc(OC)ccc1O)O |
| Title of publication | <i>meso</i>-4,4'-Dimethoxy-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol |
| Authors of publication | Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Kučeraková, Monika; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1057 - o1058 |
| a | 6.4135 ± 0.0003 Å |
| b | 11.4099 ± 0.0006 Å |
| c | 27.8249 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2036.15 ± 0.18 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238247.cif 2238247.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. |
2238247.cif 2238247.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238247.cif 2238247.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238247.cif 2238247.hkl |
| 87504 | 2013-08-27 | cif/ Adding structures of 2238247 via cif-deposit CGI script. |
2238247.cif |
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