Information card for entry 1518301

Structure parameters

• Formula: C18 H16 F N O2 S
• Calculated formula: C18 H16 F N O2 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)Cc1[nH]c(c2ccc(F)cc2)cc1
• Title of publication: One-Pot Access to Sulfonylmethyl Arylpyrroles via the Domino Aerobic Wacker-Type Aminocyclization/1,4-Sulfonyl Migration.
• Authors of publication: Chang, Meng-Yang; Cheng, Yu-Chieh; Lu, Yi-Ju
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6252
• a: 8.85 ± 0.002 Å
• b: 9.016 ± 0.002 Å
• c: 10.514 ± 0.003 Å
• α: 111.443 ± 0.011°
• β: 92.219 ± 0.013°
• γ: 94.247 ± 0.012°
• Cell volume: 776.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No