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Information card for entry 1554859
Preview
| Coordinates | 1554859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H23 N O5 S |
|---|---|
| Calculated formula | C17 H23 N O5 S |
| SMILES | S(=O)(=O)(N1C(=O)OC(C2CCCCC2)(C1)CO)c1ccc(cc1)C |
| Title of publication | Carboxylate phosphabetaine as a bifunctional organocatalyst for the intramolecular ring opening of oxetane |
| Authors of publication | Xu, Dongyang; Wei, Hongbo; Zhen, Yanxia; Gao, Yu-Qi; Li, Ruoxin; Li, Xingzhou; He, Yupeng; Zhang, Zhong; Xie, Weiqing |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 1681 |
| a | 6.0877 ± 0.0011 Å |
| b | 10.8073 ± 0.0014 Å |
| c | 26.052 ± 0.004 Å |
| α | 90° |
| β | 93.948 ± 0.006° |
| γ | 90° |
| Cell volume | 1709.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554859.cif |
| 238156 | 2019-11-24 | cif/ Adding structures of 1554859 via cif-deposit CGI script. |
1554859.cif |
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Users of the data should acknowledge the original authors of the
structural data.