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Information card for entry 4029120
Preview
Coordinates | 4029120.cif |
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Original paper (by DOI) | HTML |
Formula | C25 H29 Cl3 N2 O6 |
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Calculated formula | C25 H29 Cl3 N2 O6 |
SMILES | n1c2c(c3nc(cc(c3cc2c(cc1C(=O)OC)OCC(C)C)OCC(C)C)C(=O)OC)Cl.C(Cl)Cl |
Title of publication | Synthesis of 1,8-diazaanthracenes as building blocks for internally functionalized aromatic oligoamide foldamers. |
Authors of publication | Singleton, Michael L.; Castellucci, Nicola; Massip, Stéphane; Kauffmann, Brice; Ferrand, Yann; Huc, Ivan |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 5 |
Pages of publication | 2115 - 2122 |
a | 9.426 ± 0.006 Å |
b | 11.63 ± 0.004 Å |
c | 12.474 ± 0.005 Å |
α | 80.31 ± 0.03° |
β | 83.65 ± 0.06° |
γ | 81.13 ± 0.05° |
Cell volume | 1326.8 ± 1.1 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0553 |
Residual factor for significantly intense reflections | 0.05 |
Weighted residual factors for significantly intense reflections | 0.1296 |
Weighted residual factors for all reflections included in the refinement | 0.1346 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4029120.html
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Users of the data should acknowledge the original authors of the
structural data.