Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118106
Preview
Coordinates | 7118106.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H13 N S |
---|---|
Calculated formula | C12 H13 N S |
SMILES | S(c1ncc2ccc(cc2c1)C)CC |
Title of publication | Cyclization of sulfide, ether or tertiary amine-tethered N-sulfonyl-1,2,3-triazoles: a facile synthetic protocol for 3-substituted isoquinolines or dihydroisoquinolines |
Authors of publication | Yu Jiang; Run Sun; Qiang Wang; Xiang-Ying Tang; Min Shi |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 16968 |
a | 5.9732 ± 0.0009 Å |
b | 7.2898 ± 0.0011 Å |
c | 11.9181 ± 0.0019 Å |
α | 90° |
β | 100.646 ± 0.003° |
γ | 90° |
Cell volume | 510.02 ± 0.14 Å3 |
Cell temperature | 130 K |
Ambient diffraction temperature | 130 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.042 |
Residual factor for significantly intense reflections | 0.0367 |
Weighted residual factors for significantly intense reflections | 0.0874 |
Weighted residual factors for all reflections included in the refinement | 0.0913 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
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/7118106.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.