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Information card for entry 2232169
Preview
Coordinates | 2232169.cif |
---|---|
Structure factors | 2232169.hkl |
Original IUCr paper | HTML |
Chemical name | Diethyl 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 |
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Formula | C27 H34 N2 O6 |
Calculated formula | C27 H34 N2 O6 |
SMILES | O=C(OCC)c1cc(CN2CN([C@H]3[C@H]2CCCC3)Cc2cc(ccc2O)C(=O)OCC)c(O)cc1.O=C(OCC)c1cc(CN2CN([C@@H]3[C@@H]2CCCC3)Cc2cc(ccc2O)C(=O)OCC)c(O)cc1 |
Title of publication | Diethyl 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 | 11 |
Pages of publication | o2817 - o2818 |
a | 8.1132 ± 0.0004 Å |
b | 10.9796 ± 0.0007 Å |
c | 15.245 ± 0.0008 Å |
α | 89.58 ± 0.005° |
β | 81.028 ± 0.004° |
γ | 70.028 ± 0.005° |
Cell volume | 1259.19 ± 0.13 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0608 |
Residual factor for significantly intense reflections | 0.0433 |
Weighted residual factors for significantly intense reflections | 0.103 |
Weighted residual factors for all reflections included in the refinement | 0.111 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.64 |
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/2232169.html
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