Information card for entry 2235725

Structure parameters

• Chemical name: 3-(5-Oxo-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)benzonitrile
• Formula: C16 H11 N3 O
• Calculated formula: C16 H11 N3 O
• SMILES: N#Cc1cccc(c1)N1N=C(CC1=O)c1ccccc1
• Title of publication: 3-(5-Oxo-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)benzonitrile
• Authors of publication: Li, Ling; Tong, Rong-sheng; Li, Jin-qi; Shi, Jian-you
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2230
• a: 7.6683 ± 0.0003 Å
• b: 17.8013 ± 0.0007 Å
• c: 9.7574 ± 0.0004 Å
• α: 90°
• β: 106.506 ± 0.004°
• γ: 90°
• Cell volume: 1277.05 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.079
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes