Information card for entry 7125293

Structure parameters

• Formula: C25 H26 N2 O6 S
• Calculated formula: C25 H26 N2 O6 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: 8.3702 ± 0.001 Å
• b: 12.3731 ± 0.0011 Å
• c: 13.2427 ± 0.0008 Å
• α: 108.688 ± 0.007°
• β: 105.715 ± 0.008°
• γ: 98.948 ± 0.009°
• Cell volume: 1205.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No