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Information card for entry 1549720
Preview
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 |
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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
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