Information card for entry 4034955

Structure parameters

• Formula: C19 H17 F S
• Calculated formula: C19 H17 F S
• SMILES: s1c2c(C#CCCC(C(F)(C)C)CC#C2)c2ccccc12
• Title of publication: Relative Reactivity of Benzothiophene-Fused Enediynes in the Bergman Cyclization.
• Authors of publication: Lyapunova, Anna G.; Danilkina, Natalia A.; Rumyantsev, Andrey M.; Khlebnikov, A. F.; Chislov, Mikhail V.; Starova, Galina L.; Sambuk, Elena V.; Govdi, Anastasia I.; Bräse, Stefan; Balova, Irina A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2788 - 2801
• a: 9.305 ± 0.0003 Å
• b: 13.974 ± 0.0003 Å
• c: 12.0297 ± 0.0004 Å
• α: 90°
• β: 108.745 ± 0.004°
• γ: 90°
• Cell volume: 1481.23 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No