Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7116367
Preview
Coordinates | 7116367.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5-(naphthalen-2-yl)-3-(p-tolyl)-1H-pyrazole |
---|---|
Formula | C20 H16 N2 |
Calculated formula | C20 H16 N2 |
SMILES | n1[nH]c(cc1c1ccc(cc1)C)c1cc2c(cc1)cccc2 |
Title of publication | Sulphur promoted C(sp3)-C(sp2) cross dehydrogenative cyclisation of acetophenonehydrazones with aldehydes: efficient synthesis of 3,4,5-trisubstituted 1H-pyrazoles |
Authors of publication | Rajeshwer Vanjari; Tirumaleswararao Guntreddi; Saurabh Kumar; Krishna Nand Singh |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 366 |
a | 18.16 ± 0.002 Å |
b | 5.8576 ± 0.0005 Å |
c | 14.864 ± 0.002 Å |
α | 90° |
β | 109.694 ± 0.015° |
γ | 90° |
Cell volume | 1488.7 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1493 |
Residual factor for significantly intense reflections | 0.0633 |
Weighted residual factors for significantly intense reflections | 0.1176 |
Weighted residual factors for all reflections included in the refinement | 0.1609 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
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/7116367.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.