Information card for entry 4029161

Structure parameters

• Formula: C22 H18 N2
• Calculated formula: C22 H18 N2
• SMILES: n1(nc(c2ccccc2)cc1c1ccc(cc1)C)c1ccccc1
• Title of publication: Preparation of 3,5-disubstituted pyrazoles and isoxazoles from terminal alkynes, aldehydes, hydrazines, and hydroxylamine.
• Authors of publication: Harigae, Ryo; Moriyama, Katsuhiko; Togo, Hideo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2049 - 2058
• a: 8.1755 ± 0.0007 Å
• b: 11.8379 ± 0.001 Å
• c: 17.2853 ± 0.0014 Å
• α: 90°
• β: 100.316 ± 0.001°
• γ: 90°
• Cell volume: 1645.8 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No