Information card for entry 2231823

Structure parameters

• Chemical name: 1,4-Dimethyl-2-phenyl-6,7-dihydro-1<i>H</i>-pyrazolo[4,3-<i>b</i>]pyridine- 3,5(2<i>H</i>,4<i>H</i>)-dione
• Formula: C14 H15 N3 O2
• Calculated formula: C14 H15 N3 O2
• SMILES: N1(C(=O)C2=C(N1C)CCC(=O)N2C)c1ccccc1
• Title of publication: 1,4-Dimethyl-2-phenyl-6,7-dihydro-1<i>H</i>-pyrazolo[4,3-<i>b</i>]pyridine-3,5(2<i>H</i>,4<i>H</i>)-dione
• Authors of publication: Weisser, Marc; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2586
• a: 8.9721 ± 0.0007 Å
• b: 21.7653 ± 0.0019 Å
• c: 7.3725 ± 0.0005 Å
• α: 90°
• β: 120.214 ± 0.005°
• γ: 90°
• Cell volume: 1244.12 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes