Information card for entry 7125292

Structure parameters

• Formula: C20 H18 Br N O5 S
• Calculated formula: C20 H18 Br N O5 S
• Title of publication: Remote meta C-H bond functionalization of 2-phenethylsulphonic acid and 3-phenylpropanoic acid derivatives.
• Authors of publication: Modak, Atanu; Mondal, Anirban; Watile, Rahul; Mukherjee, Semanti; Maiti, Debabrata
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 96
• Pages of publication: 13916 - 13919
• a: 7.88851 ± 0.00018 Å
• b: 8.9545 ± 0.0002 Å
• c: 14.9033 ± 0.0003 Å
• α: 92.1745 ± 0.0019°
• β: 99.8465 ± 0.0019°
• γ: 107.839 ± 0.002°
• Cell volume: 982.77 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0301
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No