Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243915
Preview
| Coordinates | 2243915.cif |
|---|---|
| Structure factors | 2243915.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>RS</i>)-5-(4-Methoxyphenyl)-1-[4-(4-methylphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole |
|---|---|
| Formula | C29 H25 N3 O2 S |
| Calculated formula | C29 H25 N3 O2 S |
| SMILES | N1(N=C(CC1c1ccc(cc1)OC)c1ccc(cc1)OCC#C)c1scc(n1)c1ccc(cc1)C |
| Title of publication | Formation of 1-(thiazol-2-yl)-4,5-dihydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an intermediate and two products |
| Authors of publication | Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| a | 16.5634 ± 0.0017 Å |
| b | 17.725 ± 0.0019 Å |
| c | 9.4032 ± 0.0011 Å |
| α | 90° |
| β | 116.401 ± 0.003° |
| γ | 90° |
| Cell volume | 2472.7 ± 0.5 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269102 (current) | 2021-09-11 | cif/ hkl/ Adding structures of 2243913, 2243914, 2243915 via cif-deposit CGI script. |
2243915.cif 2243915.hkl |
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.