Information card for entry 2007641

Structure parameters

• Chemical name: 2-methoxy-3-methyl-6-[(triphenylphosphoranylidene)amino]pyrimidin-4(3H)-one
• Formula: C24 H22 N3 O2 P
• Calculated formula: C24 H22 N3 O2 P
• SMILES: N1=C(OC)N(C)C(=O)C=C1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 2-Methoxy-3-methyl-6-[(triphenylphosphoranylidene)amino]pyrimidin-4(3<i>H</i>)-one and 3-Methyl-2-methylthio-6-[(triphenylphosphoranylidene)amino]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Low, John N.; Ferguson, George; Cobo, Justo; Nogueras, Manuel; Sanchez, Adolfo; Marchal, Antonio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1355 - 1357
• a: 16.599 ± 0.002 Å
• b: 13.957 ± 0.002 Å
• c: 18.105 ± 0.003 Å
• α: 90°
• β: 95.929 ± 0.012°
• γ: 90°
• Cell volume: 4172 ± 1 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.1128
• Weighted residual factors for significantly intense reflections: 0.1007
• Goodness-of-fit parameter for all reflections: 0.964
• Goodness-of-fit parameter for significantly intense reflections: 1.207
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No