Information card for entry 8102857

Structure parameters

• Chemical name: (<i>R</i>)-2-((6-(3-(1-(2-cyanobenzyl)-3-methyl-2,4-dioxo- 1,2,3,4-tetrahydropyrimidin-1-yl)aminopiperidin-1-yl)-3-methyl-2,4-dioxo- 1,2,3,4-tetrahydropyrimidin-1-yl)methyl)benzonitrile, C~31~H~30~N~8~O~4~
• Formula: C31 H30 N8 O4
• Calculated formula: C31 H30 N8 O4
• SMILES: O=C1N(C(=O)N(C(N[C@H]2CN(CCC2)C2N(C(=O)N(C(=O)C=2)C)Cc2ccccc2C#N)=C1)Cc1ccccc1C#N)C
• Title of publication: Crystal structure of (R)-2-((6-(3-(1-(2-cyanobenzyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)aminopiperidin-1-yl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl)benzonitrile, C31H30N8O4
• Authors of publication: Gerhard Laus; Klaus Wurst; Sven Nerdinger; Herwig Schottenberger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 756
• a: 9.7438 ± 0.0003 Å
• b: 15.4432 ± 0.0005 Å
• c: 18.3668 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2763.75 ± 0.15 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No