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Information card for entry 2241334
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| Coordinates | 2241334.cif |
|---|---|
| Structure factors | 2241334.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Benzyl-1-[(1,2,3,4-tetrahydronaphthalen-1-ylidene)amino]thiourea |
|---|---|
| Formula | C18 H19 N3 S |
| Calculated formula | C18 H19 N3 S |
| SMILES | S=C(NCc1ccccc1)N/N=C1\CCCc2ccccc12 |
| Title of publication | Crystal structure of 3-benzyl-1-[(1,2,3,4-tetrahydronaphthalen-1-ylidene)amino]thiourea |
| Authors of publication | Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Aziz, Ahmed T. Abdel-; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o974 - o975 |
| a | 11.9129 ± 0.0005 Å |
| b | 9.6914 ± 0.0004 Å |
| c | 27.822 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3212.1 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
2241334.cif 2241334.hkl |
| 170452 | 2015-11-22 | cif/ hkl/ Adding structures of 2241334 via cif-deposit CGI script. |
2241334.cif 2241334.hkl |
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Users of the data should acknowledge the original authors of the
structural data.