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Information card for entry 1555407
Preview
| Coordinates | 1555407.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H21 N O6 S |
|---|---|
| Calculated formula | C24 H21 N O6 S |
| SMILES | S(=O)(=O)(N1[C@]2(Oc3c([C@@H]2c2ccc(OC)cc2)cccc3)COC1=O)c1ccc(cc1)C |
| Title of publication | Chiral Phosphine Oxide-Sc(OTf)3 Complex Catalyzed Enantioselective Bromoaminocyclization of 2-Benzofuranylmethyl N-Tosylcarbamates. Approach to a Novel Class of Optically Active Spiro Compounds. |
| Authors of publication | Li, Zequan; Shi, Yian |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 23 |
| Pages of publication | 5752 - 5755 |
| a | 7.7963 ± 0.0006 Å |
| b | 11.5859 ± 0.0007 Å |
| c | 23.086 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2085.3 ± 0.3 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1555407.cif |
| 238625 | 2019-11-24 | cif/ Adding structures of 1555407 via cif-deposit CGI script. |
1555407.cif |
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Users of the data should acknowledge the original authors of the
structural data.