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Information card for entry 2240500
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| Coordinates | 2240500.cif |
|---|---|
| Structure factors | 2240500.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Ethyl-1-[(<i>E</i>)-[1-(2-hydroxyphenyl)ethylidene]amino]thiourea monohydrate |
|---|---|
| Formula | C11 H17 N3 O2 S |
| Calculated formula | C11 H17 N3 O2 S |
| SMILES | S=C(N/N=C(C)/c1c(O)cccc1)NCC.O |
| Title of publication | Crystal structure of 2'-hydroxyacetophenone 4-methylthiosemicarbazide |
| Authors of publication | Jamsari, Junita; Abas, Nur Fatihah; Ravoof, Thahira Begum S. A.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o244 - o245 |
| a | 6.7947 ± 0.0005 Å |
| b | 8.5169 ± 0.0008 Å |
| c | 11.1199 ± 0.0009 Å |
| α | 84.948 ± 0.007° |
| β | 81.825 ± 0.006° |
| γ | 84.084 ± 0.007° |
| Cell volume | 631.81 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240500.cif 2240500.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240500.cif 2240500.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240500.cif 2240500.hkl |
| 134093 | 2015-03-19 | cif/ hkl/ Adding structures of 2240500 via cif-deposit CGI script. |
2240500.cif 2240500.hkl |
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Users of the data should acknowledge the original authors of the
structural data.