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Information card for entry 4515755
Preview
| Coordinates | 4515755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H21 N O2 S |
|---|---|
| Calculated formula | C25 H21 N O2 S |
| SMILES | s1c(C[C@]2(c3ccccc3NC2=O)[C@@]2(C(=O)C(=Cc3ccccc23)C)C)ccc1 |
| Title of publication | Construction of Vicinal All-Carbon Quaternary Stereocenters Enabled by a Catalytic Asymmetric Dearomatization Reaction of β-Naphthols with 3-Bromooxindoles |
| Authors of publication | Liu, Xihong; Wang, Pengxin; Bai, Lutao; Li, Dan; Wang, Linqing; Yang, Dongxu; Wang, Rui |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 11 |
| Pages of publication | 10888 |
| a | 26.96 ± 0.01 Å |
| b | 8.264 ± 0.003 Å |
| c | 9.337 ± 0.004 Å |
| α | 90° |
| β | 107.363 ± 0.005° |
| γ | 90° |
| Cell volume | 1985.5 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0367 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| 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. |
4515755.cif |
| 225880 | 2019-11-10 | cif/ Adding structures of 4515755 via cif-deposit CGI script. |
4515755.cif |
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Users of the data should acknowledge the original authors of the
structural data.