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Information card for entry 1506800
Preview
| Coordinates | 1506800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 4-(4-Methoxyphenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione |
|---|---|
| Formula | C13 H16 N2 O S |
| Calculated formula | C13 H16 N2 O S |
| SMILES | S=C1NC(=C(C(N1)c1ccc(OC)cc1)C)C |
| Title of publication | Traceless Solid-Phase Synthesis of Nitrogen-Containing Heterocycles and Their Biological Evaluations as Inhibitors of Neuronal Sodium Channels |
| Authors of publication | Kong, Kah-Hoe; Chen, Yu; Ma, Xiang; Chui, Wai Keung; Lam, Yulin |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 928 |
| a | 12.7346 ± 0.0017 Å |
| b | 6.0351 ± 0.0008 Å |
| c | 16.4 ± 0.002 Å |
| α | 90° |
| β | 99.31 ± 0.003° |
| γ | 90° |
| Cell volume | 1243.8 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506800.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506800.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506800.cif |
| 51364 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506799, 1506800, 1506801, 1506802 via cif-deposit CGI script. |
1506800.cif |
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Users of the data should acknowledge the original authors of the
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