Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555867
Preview
Coordinates | 1555867.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H18 Cl N O2 S |
---|---|
Calculated formula | C17 H18 Cl N O2 S |
SMILES | S=C(N(C)C)[C@](Oc1ccc(O)cc1)(c1cccc(Cl)c1)C |
Title of publication | Pd-Catalyzed Site-Selective p-Hydroxyphenyloxylation of Benzylic α-C(sp<sup>3</sup>)-H Bonds with 1,4-Benzoquinone. |
Authors of publication | Song, Guangjun; Zheng, Ziwei; Wang, Yanhui; Yu, Xinhong |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 23 |
Pages of publication | 6002 - 6005 |
a | 8.072 ± 0.004 Å |
b | 12.922 ± 0.006 Å |
c | 15.704 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1638 ± 1.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.1663 |
Residual factor for significantly intense reflections | 0.0816 |
Weighted residual factors for significantly intense reflections | 0.1546 |
Weighted residual factors for all reflections included in the refinement | 0.1816 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/1555867.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.