Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554957
Preview
| Coordinates | 1554957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H22 Cl N O5 S |
|---|---|
| Calculated formula | C27 H22 Cl N O5 S |
| SMILES | Clc1cc([C@@H](c2oc3c(c2NS(=O)(=O)c2ccc(C)cc2)cccc3)[C@]2(OC(=O)C=C2)C)ccc1 |
| Title of publication | Organocatalytic enantioselective direct vinylogous Michael addition of γ-substituted deconjugate butenolides to azadienes |
| Authors of publication | Lin, Wei; Lin, Xiao; Cheng, Yuyu; Chang, Xiaoyong; Zhou, San; Li, Pengfei; Li, Wenjun |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2452 |
| a | 10.1603 ± 0.0005 Å |
| b | 10.173 ± 0.0004 Å |
| c | 23.5179 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2430.83 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.1 K |
| Number of distinct elements | 6 |
| 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 | 0.03 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| 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. |
1554957.cif |
| 238238 | 2019-11-24 | cif/ Adding structures of 1554957, 1554958 via cif-deposit CGI script. |
1554957.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.