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Information card for entry 4514055
Preview
| Coordinates | 4514055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H36 N2 O5 S2 |
|---|---|
| Calculated formula | C38 H36 N2 O5 S2 |
| SMILES | S(=O)(=O)(N1C[C@]2(C=C[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)CC3=C([C@H]2C1)c1ccccc1)C(=O)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Rhodium-Catalyzed Stereoselective Intramolecular Tandem Reaction of Vinyloxiranes with Alkynes: Atom- and Step-Economical Synthesis of Multifunctional Mono-, Bi-, and Tricyclic Compounds |
| Authors of publication | Feng, Jian-Jun; Zhang, Junliang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 1533 |
| a | 10.9061 ± 0.0007 Å |
| b | 12.6404 ± 0.0008 Å |
| c | 28.3159 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3903.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0705 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1485 |
| 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 |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514055.cif |
| 192848 | 2017-03-03 | cif/ Adding structures of 4514055 via cif-deposit CGI script. |
4514055.cif |
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Users of the data should acknowledge the original authors of the
structural data.