Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029162
Preview
Coordinates | 4029162.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H10 Cl N O |
---|---|
Calculated formula | C15 H10 Cl N O |
SMILES | c1(ccc(cc1)c1cc(c2ccccc2)no1)Cl |
Title of publication | Preparation of 3,5-disubstituted pyrazoles and isoxazoles from terminal alkynes, aldehydes, hydrazines, and hydroxylamine. |
Authors of publication | Harigae, Ryo; Moriyama, Katsuhiko; Togo, Hideo |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 5 |
Pages of publication | 2049 - 2058 |
a | 5.7192 ± 0.0006 Å |
b | 7.2557 ± 0.0008 Å |
c | 14.5967 ± 0.0016 Å |
α | 77.856 ± 0.002° |
β | 82.245 ± 0.001° |
γ | 89.748 ± 0.001° |
Cell volume | 586.57 ± 0.11 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.072 |
Residual factor for significantly intense reflections | 0.0452 |
Weighted residual factors for significantly intense reflections | 0.101 |
Weighted residual factors for all reflections included in the refinement | 0.1278 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
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/4029162.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.