Information card for entry 4033092

Structure parameters

• Formula: C14 H16 N2
• Calculated formula: C14 H16 N2
• SMILES: N1=NC=CC21CCC(c1ccccc1)CC2
• Title of publication: One-Pot Synthesis of Spirocyclic or Fused Pyrazoles from Cyclic Ketones: Calcium Carbide as the Carbon Source in Ring Expansion.
• Authors of publication: Yu, Yue; Chen, Yang; Huang, Wei; Wu, Wanqing; Jiang, Huanfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9479 - 9486
• a: 5.58762 ± 0.00007 Å
• b: 8.03454 ± 0.00008 Å
• c: 25.9706 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1165.92 ± 0.02 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No