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Information card for entry 1555300
Preview
Coordinates | 1555300.cif |
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Original paper (by DOI) | HTML |
Formula | C35 H44 N6 O9 S |
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Calculated formula | C35 H44 N6 O9 S |
SMILES | C(=O)(Nc1c2cccc1OCC(NCCCCNC(c1nc(ccc1)C(NCCCCNC(=O)CO2)=O)=O)=O)c1ccc(cc1)OC.S(=O)(C)C |
Title of publication | A General Method for Synthesis of Unclosed Cryptands via H-Bond Templated Macrocyclization and Subsequent Mild Postfunctionalization. |
Authors of publication | Dabrowa, Kajetan; Niedbala, Patryk; Majdecki, Maciej; Duszewski, Piotr; Jurczak, Janusz |
Journal of publication | Organic letters |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 19 |
Pages of publication | 4774 - 4777 |
a | 8.5759 ± 0.0005 Å |
b | 13.69 ± 0.0008 Å |
c | 15.1168 ± 0.0009 Å |
α | 94.615 ± 0.001° |
β | 91.322 ± 0.002° |
γ | 103.134 ± 0.002° |
Cell volume | 1721.18 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0479 |
Residual factor for significantly intense reflections | 0.0359 |
Weighted residual factors for significantly intense reflections | 0.087 |
Weighted residual factors for all reflections included in the refinement | 0.0942 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1555300.html
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Users of the data should acknowledge the original authors of the
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