Information card for entry 7213216

Structure parameters

• Chemical name: [1-(2'-Difluoroboryloxy-4'-methoxyphenyl)-2-(4"-methoxyphenyl)-3- (N,N'-dimethyl)]-2-propen-1-dione
• Formula: C19 H20 B F2 N O4
• Calculated formula: C19 H20 B F2 N O4
• SMILES: F[B]1(F)[O]=C(C(=CN(C)C)c2ccc(cc2)OC)c2c(cc(cc2)OC)O1
• Title of publication: The first isolation and crystal structure of a boron difluoro complex (isoflavone yellow). Biologically active intermediates produced during isoflavone synthesis
• Authors of publication: Balasubramanian, Sreenivasan; Ward, Donald L.; Nair, Muraleedharan G.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 567
• a: 14.056 ± 0.003 Å
• b: 13.921 ± 0.003 Å
• c: 18.25 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3571 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No