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Information card for entry 2239774
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| Coordinates | 2239774.cif |
|---|---|
| Structure factors | 2239774.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-Hydroxy-3-methoxybenzaldehyde 4-ethylthiosemicarbazone |
|---|---|
| Chemical name | 4-Hydroxy-3-methoxybenzaldehyde 4-ethylthiosemicarbazone |
| Formula | C11 H15 N3 O2 S |
| Calculated formula | C11 H15 N3 O2 S |
| SMILES | S=C(N/N=C/c1cc(c(cc1)O)OC)NCC |
| Title of publication | 4-Hydroxy-3-methoxybenzaldehyde 4-ethylthiosemicarbazone |
| Authors of publication | de Oliveira, Adriano Bof; Beck, Johannes; Daniels, Jörg; Feitosa, Bárbara Regina Santos |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o868 |
| a | 8.9962 ± 0.0002 Å |
| b | 16.1159 ± 0.0002 Å |
| c | 8.5491 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1239.46 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0367 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239774.cif 2239774.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239774.cif 2239774.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239774.cif 2239774.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239774.cif 2239774.hkl |
| 120512 | 2014-07-17 | cif/ hkl/ Adding structures of 2239774 via cif-deposit CGI script. |
2239774.cif 2239774.hkl |
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