Information card for entry 7213460

Structure parameters

• Chemical name: 3-cyano-6-(4-chlorophenyl)-4-[Bis(4-fluorophenyl)piperazino]-2H-pyran-2-one
• Formula: C29 H22 Cl F2 N3 O2
• Calculated formula: C29 H22 Cl F2 N3 O2
• SMILES: Clc1ccc(c2oc(=O)c(c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)C#N)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: 44.292 ± 0.004 Å
• b: 7.662 ± 0.001 Å
• c: 14.949 ± 0.001 Å
• α: 90°
• β: 92.71°
• γ: 90°
• Cell volume: 5067.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No