Information card for entry 7152112

Structure parameters

• Formula: C30 H22 F2 N2 O
• Calculated formula: C30 H22 F2 N2 O
• SMILES: Fc1ccc(cc1)[C@@H](CC(=O)/C=C/c1ccc(F)cc1)[C@H]1CCc2ccccc2C1=C(C#N)C#N.Fc1ccc(cc1)[C@H](CC(=O)/C=C/c1ccc(F)cc1)[C@@H]1CCc2ccccc2C1=C(C#N)C#N
• Title of publication: Phosphine-catalyzed [4 + 2] annulation and vinylogous addition reactions between 1,4-dien-3-ones and 1,1-dicyanoalkenes.
• Authors of publication: Zhou, Rong; Wang, Jianfang; Tian, Junjun; He, Zhengjie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 773 - 781
• a: 12.828 ± 0.002 Å
• b: 11.141 ± 0.002 Å
• c: 16.665 ± 0.003 Å
• α: 90°
• β: 103.208 ± 0.01°
• γ: 90°
• Cell volume: 2318.7 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7152111
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No