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Information card for entry 2231416
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| Coordinates | 2231416.cif |
|---|---|
| Structure factors | 2231416.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-<i>n</i>-butyl 4,4'-dihydroxy-3,3'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylene)}dibenzoate |
|---|---|
| Formula | C31 H42 N2 O6 |
| Calculated formula | C31 H42 N2 O6 |
| SMILES | CCCCOC(=O)c1ccc(c(c1)CN1CN([C@@H]2[C@@H]1CCCC2)Cc1cc(ccc1O)C(=O)OCCCC)O.CCCCOC(=O)c1ccc(c(c1)CN1CN([C@H]2[C@H]1CCCC2)Cc1cc(ccc1O)C(=O)OCCCC)O |
| Title of publication | Di-<i>n</i>-butyl 4,4'-dihydroxy-3,3'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylene)}dibenzoate |
| Authors of publication | Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2297 |
| a | 15.4471 ± 0.0003 Å |
| b | 8.8103 ± 0.0002 Å |
| c | 20.9374 ± 0.0004 Å |
| α | 90° |
| β | 95.077 ± 0.002° |
| γ | 90° |
| Cell volume | 2838.27 ± 0.1 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.73 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231416.cif 2231416.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. |
2231416.cif 2231416.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231416.cif 2231416.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. | 2231416.cif 2231416.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231416.cif 2231416.hkl |
| 27541 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231416 via cif-deposit CGI script. |
2231416.cif |
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