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Information card for entry 2232009
Preview
Coordinates | 2232009.cif |
---|---|
Structure factors | 2232009.hkl |
Original IUCr paper | HTML |
Chemical name | Di-<i>n</i>-propyl 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>-benzimidazole-1,3-diyl]bis(methylene)}dibenzoate |
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Formula | C29 H38 N2 O6 |
Calculated formula | C29 H38 N2 O6 |
SMILES | CCCOC(=O)c1ccc(c(c1)CN1CN([C@H]2[C@H]1CCCC2)Cc1cc(ccc1O)C(=O)OCCC)O.CCCOC(=O)c1ccc(c(c1)CN1CN([C@@H]2[C@@H]1CCCC2)Cc1cc(ccc1O)C(=O)OCCC)O |
Title of publication | Di-<i>n</i>-propyl 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>-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 | 10 |
Pages of publication | o2627 - o2628 |
a | 15.8047 ± 0.0004 Å |
b | 8.7762 ± 0.0003 Å |
c | 19.0108 ± 0.0006 Å |
α | 90° |
β | 96.353 ± 0.002° |
γ | 90° |
Cell volume | 2620.7 ± 0.14 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 | 0.0524 |
Residual factor for significantly intense reflections | 0.0394 |
Weighted residual factors for significantly intense reflections | 0.0982 |
Weighted residual factors for all reflections included in the refinement | 0.1049 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.57 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2232009.html
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