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Information card for entry 1546296
Preview
| Coordinates | 1546296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H25 N O3 S |
|---|---|
| Calculated formula | C20 H25 N O3 S |
| SMILES | S(=O)(=O)(NCC1(OCC(C1)(C)C)c1ccccc1)c1ccc(C)cc1 |
| Title of publication | Diversity-Oriented Synthesis of Heterocycles and Macrocycles by Controlled Reactions of Oxetanes with α-Iminocarbenes |
| Authors of publication | Guarnieri-Ibáñez, Alejandro; Medina, Florian; Besnard, Céline; Kidd, Sarah L.; Spring, David R.; Lacour, Jerome |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 8.3686 ± 0.0004 Å |
| b | 10.3246 ± 0.0004 Å |
| c | 12.66 ± 0.0005 Å |
| α | 70.135 ± 0.003° |
| β | 77.897 ± 0.003° |
| γ | 68.067 ± 0.004° |
| Cell volume | 950 ± 0.08 Å3 |
| Cell temperature | 180.1 ± 0.9 K |
| Ambient diffraction temperature | 180.1 ± 0.9 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546296.cif |
| 197752 | 2017-06-13 | cif/ Adding structures of 1546294, 1546295, 1546296, 1546297, 1546298, 1546299, 1546300 via cif-deposit CGI script. |
1546296.cif |
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Users of the data should acknowledge the original authors of the
structural data.