Information card for entry 7159214

Structure parameters

• Chemical name: 1
• Formula: C21 H12 F N S
• Calculated formula: C21 H12 F N S
• SMILES: S(c1c2ccccc2c2c(c1c1ccc(F)cc1)cccc2)C#N
• Title of publication: Synthesis of thiocyanato-containing phenanthrenes and dihydronaphthalenes <i>via</i> Lewis acid-activated tandem electrophilic thiocyanation/carbocyclization of alkynes.
• Authors of publication: Gao, Yong; Hua, Ruirui; Yin, Hongquan; Chen, Fu-Xue
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2417 - 2422
• a: 11.3845 ± 0.0001 Å
• b: 16.8992 ± 0.0001 Å
• c: 8.1309 ± 0.0001 Å
• α: 90°
• β: 92.673 ± 0.001°
• γ: 90°
• Cell volume: 1562.59 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No