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Information card for entry 1529502
Preview
| Coordinates | 1529502.cif |
|---|---|
| Structure factors | 1529502.hkl |
| Original paper (by DOI) | HTML |
| Common name | 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro -4H-pyrano[2,3-d]pyrimidin-4-one |
|---|---|
| Formula | C14 H22 N2 O3 S |
| Calculated formula | C14 H22 N2 O3 S |
| SMILES | S=C1N(C(=O)C2=C(O[C@](O)(CC2(C)C)C)N1CC)CC |
| Title of publication | New class of bicyclic compounds derived from thiobarbituric acid with representative compound 1,3-diethyl-7-hydroxy-5,5,7-trimethyl- 2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one. Preparation, crystal structure, mass spectrometry and IR spectroscopy. |
| Authors of publication | N.N. Golovnev; M.S. Molokeev; I.V. Sterkhova; Yu.V. Goryunov; V.V. Atuchin |
| Journal of publication | Journal of Molecular Structure |
| Year of publication | 2015 |
| Journal volume | 1102 |
| Journal issue | 0 |
| Pages of publication | 101 - 107 |
| a | 9.7454 ± 0.0004 Å |
| b | 11.2225 ± 0.0004 Å |
| c | 13.9171 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1522.08 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181862 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529502.cif 1529502.hkl |
| 153900 | 2015-09-03 | cif/ hkl/ Adding structures of 1529502 via cif-deposit CGI script. |
1529502.cif 1529502.hkl |
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Users of the data should acknowledge the original authors of the
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