Information card for entry 1518302

Structure parameters

• Formula: C19 H16 F3 N O2 S
• Calculated formula: C19 H16 F3 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Cc1[nH]c(cc1)c1ccc(cc1)C(F)(F)F
• 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: 8.617 ± 0.004 Å
• b: 9.533 ± 0.005 Å
• c: 11.024 ± 0.005 Å
• α: 82.313 ± 0.01°
• β: 85.656 ± 0.011°
• γ: 79.88 ± 0.01°
• Cell volume: 882.2 ± 0.7 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: 0.0483
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No