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Information card for entry 1551628
Preview
| Coordinates | 1551628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-Hydroxy-3-methoxybenzaldehyde 4-methylthiosemicarbazone |
|---|---|
| Chemical name | 4-Hydroxy-3-methoxybenzaldehyde 4-methylthiosemicarbazone |
| Formula | C10 H13 N3 O2 S |
| Calculated formula | C10 H13 N3 O2 S |
| SMILES | S=C(N/N=C/c1cc(OC)c(O)cc1)NC |
| Title of publication | Crystal Structure of 4-Hydroxy-3-methoxybenzaldehyde-4-methylthiosemicarbazone |
| Authors of publication | de Oliveira, Adriano Bof; Beck, Johannes; Daniels, Jörg; Feitosa, Bárbara Regina Santos |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2015 |
| Journal volume | 31 |
| Pages of publication | 5 |
| a | 8.496 ± 0.0003 Å |
| b | 8.504 ± 0.0002 Å |
| c | 17.2236 ± 0.0006 Å |
| α | 90° |
| β | 111.513 ± 0.0015° |
| γ | 90° |
| Cell volume | 1157.71 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291309 (current) | 2024-04-22 | Updated bibliographic information in entry 1551628. |
1551628.cif |
| 216239 | 2019-06-20 | cif/ Adding structures of 1551628 via cif-deposit CGI script. |
1551628.cif |
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Users of the data should acknowledge the original authors of the
structural data.