Information card for entry 4023818

Structure parameters

• Formula: C20 H22 F N O2 S
• Calculated formula: C20 H22 F N O2 S
• SMILES: S(=O)(=O)(C=C(NCc1ccccc1)C(=C(C)C)F)c1ccc(cc1)C
• Title of publication: Ring-Opening Reactions of Difluoro(methylene)cyclopropanes with Halogens and Amines
• Authors of publication: Xiao-Chun Hang; Qing-Yun Chen; Ji-Chang Xiao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8598 - 8600
• a: 10.1086 ± 0.001 Å
• b: 21.657 ± 0.002 Å
• c: 9.2441 ± 0.001 Å
• α: 90°
• β: 102.323 ± 0.002°
• γ: 90°
• Cell volume: 1977.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No