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Information card for entry 2241634
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| Coordinates | 2241634.cif |
|---|---|
| Structure factors | 2241634.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[(<i>E</i>)-(2-Hydroxy-3-methoxybenzylidene)amino]-1-methyl-1-\ phenylthiourea |
|---|---|
| Formula | C16 H17 N3 O2 S |
| Calculated formula | C16 H17 N3 O2 S |
| SMILES | c1(c(cccc1/C=N/NC(=S)N(C)c1ccccc1)OC)O |
| Title of publication | Crystal structure of 3-[(<i>E</i>)-(2-hydroxy-3-methoxybenzylidene)amino]-1-methyl-1-phenylthiourea |
| Authors of publication | Gangadharan, Rajeswari; Muralisankar, Mathiyan; Sreekanth, Anandaram; Rahman, Abdullakutty Anees; Sethusankar, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 608 - 611 |
| a | 9.6869 ± 0.0002 Å |
| b | 12.614 ± 0.0002 Å |
| c | 14.7498 ± 0.0003 Å |
| α | 77.839 ± 0.001° |
| β | 76.533 ± 0.0009° |
| γ | 70.875 ± 0.001° |
| Cell volume | 1638.19 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181917 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16. |
2241634.cif 2241634.hkl |
| 181821 | 2016-04-06 | cif/ hkl/ Adding structures of 2241634 via cif-deposit CGI script. |
2241634.cif 2241634.hkl |
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Users of the data should acknowledge the original authors of the
structural data.