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Information card for entry 4029478
Preview
Coordinates | 4029478.cif |
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Original paper (by DOI) | HTML |
Formula | C47 H55 Cl3 N8 O8 |
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Calculated formula | C47 H55 Cl3 N8 O8 |
SMILES | Clc1c(n2nnc(c2)c2c(Cl)c(cc(c2)C(=O)OCC(C)C)c2nnn(c2)c2c(Cl)c(NC(=O)C(C)(C)C)cc(c2)C(=O)OCC(C)C)cc(C(=O)OCC(C)C)cc1NC(=O)C(C)(C)C |
Title of publication | Aromatic triazole foldamers induced by C-h···x (x = f, cl) intramolecular hydrogen bonding. |
Authors of publication | Shang, Jie; Gallagher, Nolan M.; Bie, Fusheng; Li, Qiaolian; Che, Yanke; Wang, Ying; Jiang, Hua |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 11 |
Pages of publication | 5134 - 5144 |
a | 47.727 ± 0.009 Å |
b | 14.35 ± 0.003 Å |
c | 17.94 ± 0.004 Å |
α | 90° |
β | 102.5 ± 0.03° |
γ | 90° |
Cell volume | 11996 ± 5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.1604 |
Residual factor for significantly intense reflections | 0.1162 |
Weighted residual factors for significantly intense reflections | 0.2877 |
Weighted residual factors for all reflections included in the refinement | 0.3083 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.352 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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