Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241350
Preview
| Coordinates | 2241350.cif |
|---|---|
| Structure factors | 2241350.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Prop-2-en-1-yl)-1-{[(1<i>E</i>)-1,2,3,4-tetrahydronaphthalen-1-ylidene]amino}thiourea |
|---|---|
| Formula | C14 H17 N3 S |
| Calculated formula | C14 H17 N3 S |
| SMILES | S=C(NCC=C)N/N=C/1CCCc2ccccc12 |
| Title of publication | Crystal structure of 3-(prop-2-en-1-yl)-1-{[(1<i>E</i>)-1,2,3,4-tetrahydronaphthalen-1-ylidene]amino}thiourea |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Hassan, Alaa A.; Abdel-Aziz, Ahmed T.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o976 - o977 |
| a | 7.6665 ± 0.0002 Å |
| b | 8.5788 ± 0.0002 Å |
| c | 20.4072 ± 0.0005 Å |
| α | 90° |
| β | 91.794 ± 0.001° |
| γ | 90° |
| Cell volume | 1341.51 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241350.cif 2241350.hkl |
| 170467 | 2015-11-22 | cif/ hkl/ Adding structures of 2241350 via cif-deposit CGI script. |
2241350.cif 2241350.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.