Information card for entry 7213461

Structure parameters

• Chemical name: 4-(4-chlorophenyl)-2-(2-pyridyl piperazino)-6-cyclopropyl benzonitrile
• Formula: C25 H23 Cl N4
• Calculated formula: C25 H23 Cl N4
• SMILES: Clc1ccc(c2cc(c(c(N3CCN(c4ncccc4)CC3)c2)C#N)C2CC2)cc1
• Title of publication: One-pot synthesis of unsymmetrical biaryls from suitably functionalized 2H-pyran-2-ones through carbanion-induced ring-transformation reactions
• Authors of publication: Ram, Vishnu J.; Srivastava, Pratibha; Agarwal, Nidhi; Sharon, Ashoke; Maulik, Prakas R.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1953
• a: 8.452 ± 0.001 Å
• b: 12.398 ± 0.001 Å
• c: 21.137 ± 0.002 Å
• α: 75.02 ± 0.01°
• β: 83.19 ± 0.01°
• γ: 81.7 ± 0.01°
• Cell volume: 2109.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No