Information card for entry 2007642

Structure parameters

• Chemical name: 2-methylthio-3-methyl-6-[(triphenylphosphoranylidene)amino]pyrimidin-4(3H)- one
• Formula: C24 H22 N3 O P S
• Calculated formula: C24 H22 N3 O P S
• SMILES: n1c(SC)n(C)c(=O)cc1N=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: 8.666 ± 0.002 Å
• b: 10.985 ± 0.003 Å
• c: 12.373 ± 0.003 Å
• α: 79.291 ± 0.012°
• β: 75.62 ± 0.02°
• γ: 70.693 ± 0.014°
• Cell volume: 1069.8 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections: 0.1641
• Weighted residual factors for significantly intense reflections: 0.1617
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.132
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No