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Information card for entry 1555301
Preview
| Coordinates | 1555301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H43 N7 O11 S |
|---|---|
| Calculated formula | C34 H43 N7 O11 S |
| SMILES | O.CS(C)=O.c1(ccc(cc1)C(=O)Nc1c2cccc1OCC(=O)NCCCCNC(=O)c1cccc(C(=O)NCCCCNC(=O)CO2)n1)N(=O)=O |
| 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 | 13.5559 ± 0.0002 Å |
| b | 16.9708 ± 0.0003 Å |
| c | 16.5586 ± 0.0003 Å |
| α | 90° |
| β | 103.987 ± 0.002° |
| γ | 90° |
| Cell volume | 3696.43 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238446 (current) | 2019-11-24 | cif/ Adding structures of 1555300, 1555301 via cif-deposit CGI script. |
1555301.cif |
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Users of the data should acknowledge the original authors of the
structural data.