Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243998
Preview
| Coordinates | 2243998.cif |
|---|---|
| Structure factors | 2243998.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-4-{[4-(3-Methyl-3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid |
|---|---|
| Formula | C18 H18 N2 O3 S |
| Calculated formula | C18 H18 N2 O3 S |
| SMILES | c1ccccc1C1(CC(C1)c1csc(n1)NC(=O)/C=C\C(=O)O)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-4-{[4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid |
| Authors of publication | Simsek, Okan; Dincer, Muharrem; Dege, Necmi; Saif, Eiad; Yilmaz, Ibrahim; Cukurovali, Alaaddin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 5.9685 ± 0.0004 Å |
| b | 11.058 ± 0.0009 Å |
| c | 26.215 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1730.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271959 (current) | 2022-01-08 | cif/ hkl/ Adding structures of 2243998 via cif-deposit CGI script. |
2243998.cif 2243998.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.