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Information card for entry 1555300
Preview
| Coordinates | 1555300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H44 N6 O9 S |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238446 (current) | 2019-11-24 | cif/ Adding structures of 1555300, 1555301 via cif-deposit CGI script. |
1555300.cif |
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Users of the data should acknowledge the original authors of the
structural data.