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Information card for entry 1549720
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| Coordinates | 1549720.cif |
|---|---|
| Structure factors | 1549720.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Hydroxyphenyl)-4,6-dimethyl-2,3-dihydropyrimidin-1-ium acetate |
|---|---|
| Formula | C14 H18 N2 O3 |
| Calculated formula | C14 H18 N2 O3 |
| SMILES | Oc1ccc(C2NC(=CC(=[NH+]2)C)C)cc1.O=C([O-])C |
| Title of publication | 2-(4-Hydroxyphenyl)-4,6-dimethyl-2,3-dihydropyrimidin-1-ium acetate |
| Authors of publication | Rasheeda, Kedila; Samshuddin, Seranthimata; Swathi, Phadke N.; Alva, Vijaya D. P.; Mague, Joel T.; Ramli, Youssef |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 7 |
| Pages of publication | x181046 |
| a | 12.2836 ± 0.0004 Å |
| b | 14.5343 ± 0.0005 Å |
| c | 7.8596 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1403.2 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209238 (current) | 2018-07-24 | cif/ hkl/ Adding structures of 1549720 via cif-deposit CGI script. |
1549720.cif 1549720.hkl |
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Users of the data should acknowledge the original authors of the
structural data.