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Information card for entry 1549982
Preview
| Coordinates | 1549982.cif |
|---|---|
| Structure factors | 1549982.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)pent-4-enoate |
|---|---|
| Formula | C13 H16 N4 O2 |
| Calculated formula | C13 H16 N4 O2 |
| SMILES | O=C(OCC)C(c1n2ncnc2nc(C)c1)CC=C |
| Title of publication | Ethyl 2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)pent-4-enoate |
| Authors of publication | Lahmidi, Sanae; El Hafi, Mohamed; Moussaif, Ahmed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181280 |
| a | 9.069 ± 0.005 Å |
| b | 13.319 ± 0.007 Å |
| c | 11.851 ± 0.007 Å |
| α | 90° |
| β | 112.161 ± 0.007° |
| γ | 90° |
| Cell volume | 1325.7 ± 1.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211121 (current) | 2018-09-22 | cif/ hkl/ Adding structures of 1549982 via cif-deposit CGI script. |
1549982.cif 1549982.hkl |
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Users of the data should acknowledge the original authors of the
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