Information card for entry 7157549

Structure parameters

• Formula: C14 H16 N4 O3
• Calculated formula: C14 H16 N4 O3
• Title of publication: C4-C5 fused pyrazol-3-amines: when the degree of unsaturation and electronic characteristics of the fused ring controls regioselectivity in Ullmann and acylation reactions.
• Authors of publication: Bou-Petit, Elisabeth; Plans, Arnau; Rodríguez-Picazo, Nieves; Torres-Coll, Antoni; Puigjaner, Cristina; Font-Bardia, Mercè; Teixidó, Jordi; Ramon Y Cajal, Santiago; Estrada-Tejedor, Roger; Borrell, José I
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 5145 - 5156
• a: 10.0257 ± 0.0007 Å
• b: 13.4533 ± 0.0008 Å
• c: 10.8045 ± 0.0007 Å
• α: 90°
• β: 108.456 ± 0.002°
• γ: 90°
• Cell volume: 1382.34 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No