Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7155874
Preview
Coordinates | 7155874.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H21 N O7 S |
---|---|
Calculated formula | C21 H21 N O7 S |
SMILES | S(=O)(=O)(N1CC(=O)c2c(C1C(C(=O)OC)C(=O)OC)cccc2)c1ccc(cc1)C |
Title of publication | AgOTf-Catalyzed Sequential Synthesis of 4-Isoquinolone via Oxidative Ring Opening of Aziridines and Aza-Michael Addition |
Authors of publication | xing, siyang; Cui, Hong; Gu, Nan; Li, Ying; Wang, Kui; Tian, Dawei; Qin, Jiajing; Liu, Qiaoyang |
Journal of publication | Org. Biomol. Chem. |
Year of publication | 2017 |
a | 9.18906 ± 0.00012 Å |
b | 11.13074 ± 0.00016 Å |
c | 20.4649 ± 0.0003 Å |
α | 90° |
β | 97.6868 ± 0.0012° |
γ | 90° |
Cell volume | 2074.36 ± 0.05 Å3 |
Cell temperature | 135 ± 0.1 K |
Ambient diffraction temperature | 135 ± 0.1 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 | 0.0591 |
Residual factor for significantly intense reflections | 0.0558 |
Weighted residual factors for significantly intense reflections | 0.1546 |
Weighted residual factors for all reflections included in the refinement | 0.1581 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7155874.html
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.