Information card for entry 1549720

Structure parameters

• 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 ų
• 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