Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551745
Preview
Coordinates | 1551745.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Cocrystallization of two tautomers : 1-phenyl-3-(propan-2-yl) -1,2-dihydro-pyrazol-5-one and 1-phenyl-3-(propan-2-yl)- 1H-pyrazol-5-ol" |
---|---|
Formula | C36 H42 N6 O3 |
Calculated formula | C36 H42 N6 O3 |
SMILES | N1(NC(=CC1=O)C(C)C)c1ccccc1.n1(nc(cc1O)C(C)C)c1ccccc1.n1(nc(cc1O)C(C)C)c1ccccc1 |
Title of publication | Cocrystallization of Two Tautomers: 1-Phenyl-3-(propan-2-yl)-1,2-dihydropyrazol-5-one and 1-Phenyl-3-(propan-2-yl)-1H-pyrazol-5-ol |
Authors of publication | KAPOOR, Kamini; GUPTA, Vivek K.; VYAS, Poorvesh M.; JOSHI, Mihir J.; TADA, Satish D.; SAROTHIA, Satish M.; JOSHI, H. S. |
Journal of publication | X-ray Structure Analysis Online |
Year of publication | 2011 |
Journal volume | 27 |
Pages of publication | 59 |
a | 11.1593 ± 0.0003 Å |
b | 11.2247 ± 0.0003 Å |
c | 14.114 ± 0.0004 Å |
α | 73.333 ± 0.003° |
β | 88.286 ± 0.002° |
γ | 82.767 ± 0.002° |
Cell volume | 1680.13 ± 0.08 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0556 |
Residual factor for significantly intense reflections | 0.0405 |
Weighted residual factors for significantly intense reflections | 0.0966 |
Weighted residual factors for all reflections included in the refinement | 0.1044 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
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/1551745.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.