Information card for entry 7130159

Structure parameters

• Chemical name: 23maya1
• Formula: C17 H13 N3
• Calculated formula: C17 H13 N3
• SMILES: n1(nc(c(c1c1ccccc1)C#N)C)c1ccccc1
• Title of publication: Silver - Catalyzed Decarboxylative Cyclization for the Synthesis of Substituted Pyrazoles from 1,2-Diaza-1,3-dienes and α-Keto Acids
• Authors of publication: Katiyar, Sarita; Kumar, Abhishek; Koneni, Sashidhara Sashidhara
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 21.011 ± 0.003 Å
• b: 7.5421 ± 0.0009 Å
• c: 18.744 ± 0.002 Å
• α: 90°
• β: 116.488 ± 0.004°
• γ: 90°
• Cell volume: 2658.5 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No