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Information card for entry 7212311
Preview
Coordinates | 7212311.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6 H8 N2 O S |
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Calculated formula | C6 H8 N2 O S |
SMILES | C1(=S)N(C(=O)CN1)CC=C |
Title of publication | Hydrogen bonded dimers vs. one-dimensional chains in 2-thiooxoimidazolidin-4-one (thiohydantoin) drug derivatives |
Authors of publication | Jha, Sushil; Silversides, Jon D.; Boyle, Ross W.; Archibald, Stephen J. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 6 |
Pages of publication | 1730 |
a | 9.338 ± 0.0013 Å |
b | 6.393 ± 0.0005 Å |
c | 13.162 ± 0.0018 Å |
α | 90° |
β | 108.753 ± 0.011° |
γ | 90° |
Cell volume | 744.03 ± 0.16 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0667 |
Residual factor for significantly intense reflections | 0.0383 |
Weighted residual factors for significantly intense reflections | 0.0938 |
Weighted residual factors for all reflections included in the refinement | 0.1024 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7212311.html
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Users of the data should acknowledge the original authors of the
structural data.