Information card for entry 1518300

Structure parameters

• Formula: C18 H17 N O2 S
• Calculated formula: C18 H17 N O2 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)Cc1[nH]c(c2ccccc2)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: 12.8499 ± 0.0007 Å
• b: 10.5117 ± 0.0006 Å
• c: 12.0432 ± 0.0006 Å
• α: 90°
• β: 109.182 ± 0.001°
• γ: 90°
• Cell volume: 1536.41 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0372
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No