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Information card for entry 1551814
Preview
| Coordinates | 1551814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H6 N2 O2 S |
|---|---|
| Calculated formula | C5 H6 N2 O2 S |
| SMILES | S=C1NC(=O)CN1C(=O)C |
| Title of publication | A New Polymorph of 1-Acetyl-2-thiohydantoin |
| Authors of publication | TANIGUCHI, Kazutaka; OKUMURA, Hisako; HONDA, Mitsunori; SUDA, Mitsuhiro; FUJINAMI, Shuhei; KUWAE, Akio; HANAI, Kazuhiko; MAEDA, Shiro; KUNIMOTO, Ko-Ki |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2009 |
| Journal volume | 25 |
| Pages of publication | 93 |
| a | 4.9865 ± 0.0007 Å |
| b | 5.5716 ± 0.0007 Å |
| c | 12.544 ± 0.002 Å |
| α | 74.793 ± 0.008° |
| β | 80.413 ± 0.009° |
| γ | 85.001 ± 0.01° |
| Cell volume | 331.26 ± 0.08 Å3 |
| Cell temperature | 123.2 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 significantly intense reflections | 0.0355 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216427 (current) | 2019-06-20 | cif/ Adding structures of 1551814 via cif-deposit CGI script. |
1551814.cif |
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Users of the data should acknowledge the original authors of the
structural data.