Information card for entry 1512225

Structure parameters

• Formula: C29 H22 Br F N2 O2 S
• Calculated formula: C29 H22 Br F N2 O2 S
• SMILES: S(=O)(=O)(c1c(nn(c1c1ccccc1)Cc1c(cccc1)Br)c1ccc(cc1)F)c1ccc(cc1)C
• Title of publication: Lewis Base Catalyzed Synthesis of Multisubstituted 4-Sulfonyl-1H-Pyrazole Involving a Novel 1,3-Sulfonyl Shift.
• Authors of publication: Zhu, Yu; Lu, Wen-Ting; Sun, Hong-Chao; Zhan, Zhuang-Ping
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4146 - 4149
• a: 10.243 ± 0.002 Å
• b: 11.793 ± 0.003 Å
• c: 11.837 ± 0.003 Å
• α: 78.405 ± 0.004°
• β: 68.083 ± 0.004°
• γ: 66.765 ± 0.004°
• Cell volume: 1216.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No