Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516814
Preview
Coordinates | 1516814.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H16 N2 O3 |
---|---|
Calculated formula | C18 H16 N2 O3 |
SMILES | O(c1n(nc(c1C)c1ccccc1)C)C(=O)Oc1ccccc1 |
Title of publication | Catalyst selective and regiodivergent O- to C- or N-carboxyl transfer of pyrazolyl carbonates: synthetic and computational studies |
Authors of publication | Gould, Eoin; Walden, Daniel M.; Kasten, Kevin; Johnston, Ryne C.; Wu, Jiufeng; Slawin, Alexandra M. Z.; Mustard, Thomas J. L.; Johnston, Brittany; Davies, Tony; Ha-Yeon Cheong, Paul; Smith, Andrew D. |
Journal of publication | Chemical Science |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 9 |
Pages of publication | 3651 |
a | 28.94 ± 0.009 Å |
b | 5.9109 ± 0.0015 Å |
c | 9.179 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1570.2 ± 0.8 Å3 |
Cell temperature | 93 K |
Ambient diffraction temperature | 93 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for significantly intense reflections | 0.0353 |
Weighted residual factors for all reflections included in the refinement | 0.0859 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 0.71075 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/1516814.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.