Information card for entry 2017679

Structure parameters

• Chemical name: 1,5-diphenyl-3-(2-pyridyl)-2-pyrazoline
• Formula: C20 H17 N3
• Calculated formula: C20 H17 N3
• SMILES: N1(N=C(CC1c1ccccc1)c1ncccc1)c1ccccc1
• Title of publication: Intermolecular C—H···π interactions in 1,5-diphenyl-3-(2-pyridyl)-2-pyrazoline
• Authors of publication: Barceló-Oliver, Miquel; Terrón, Angel; García-Raso, Angel; Lah, Nina; Turel, Iztok
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o313 - o316
• a: 13.2312 ± 0.0003 Å
• b: 10.4394 ± 0.0002 Å
• c: 11.7282 ± 0.0002 Å
• α: 90°
• β: 95.518 ± 0.002°
• γ: 90°
• Cell volume: 1612.46 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes