Information card for entry 7157548

Structure parameters

• Formula: C18 H14 N4 O
• Calculated formula: C18 H14 N4 O
• SMILES: O=c1[nH]c2n(nc(N)c2cc1c1ccccc1)c1ccccc1
• 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: 27.7141 ± 0.0013 Å
• b: 6.4562 ± 0.0003 Å
• c: 20.6251 ± 0.001 Å
• α: 90°
• β: 128.18 ± 0.001°
• γ: 90°
• Cell volume: 2900.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No