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Information card for entry 1557413
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| Coordinates | 1557413.cif |
|---|---|
| Structure factors | 1557413.hkl |
| Original IUCr paper | HTML |
| Common name | 1,3-Bis(2-oxopropyl)thymine |
|---|---|
| Chemical name | 5-Methyl-1,3-bis(2-oxopropyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
| Formula | C11 H14 N2 O4 |
| Calculated formula | C11 H14 N2 O4 |
| Title of publication | 1,3-Bis(2-oxopropyl)thymine |
| Authors of publication | Doboszewski, Bogdan; Nazarenko, Alexander Y.; Soares, Fábio da Paixão |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | x200257 |
| a | 13.949 ± 0.0009 Å |
| b | 4.9891 ± 0.0003 Å |
| c | 17.3647 ± 0.0011 Å |
| α | 90° |
| β | 105.693 ± 0.004° |
| γ | 90° |
| Cell volume | 1163.42 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248570 (current) | 2020-02-29 | cif/ hkl/ Adding structures of 1557413 via cif-deposit CGI script. |
1557413.cif 1557413.hkl |
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Users of the data should acknowledge the original authors of the
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