Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4023878
Preview
Coordinates | 4023878.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H17 N O2 S |
---|---|
Calculated formula | C15 H17 N O2 S |
SMILES | C12CCC(CC1)N2C(=S)c1ccc(cc1)C(=O)OC |
Title of publication | Nonplanar Structures of Thioamides Derived from 7-Azabicyclo[2.2.1]heptane. Electronically Tunable Planarity of Thioamides |
Authors of publication | Tetsuharu Hori; Yuko Otani; Masatoshi Kawahata; Kentaro Yamaguchi; Tomohiko Ohwada |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2008 |
Journal volume | 73 |
Pages of publication | 9102 - 9108 |
a | 26.056 ± 0.003 Å |
b | 7.7067 ± 0.0008 Å |
c | 13.5969 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2730.3 ± 0.5 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 K |
Number of distinct elements | 5 |
Space group number | 56 |
Hermann-Mauguin space group symbol | P c c n |
Hall space group symbol | -P 2ab 2ac |
Residual factor for all reflections | 0.0471 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.0954 |
Weighted residual factors for all reflections included in the refinement | 0.1016 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
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/4023878.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.