Information card for entry 1512360

Structure parameters

• Formula: C23 H21 Br O4 S
• Calculated formula: C23 H21 Br O4 S
• SMILES: Brc1ccc(c2ccc(S(=O)(=O)c3ccccc3)c(c2)CCC(=O)OCC)cc1
• Title of publication: Phosphine-Catalyzed Domino Benzannulation: An Efficient Method to Construct Biaryl Skeletons.
• Authors of publication: Zheng, Jie; Huang, You; Li, Zhengming
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 5064 - 5067
• a: 16.857 ± 0.005 Å
• b: 7.886 ± 0.002 Å
• c: 15.702 ± 0.005 Å
• α: 90°
• β: 100.977 ± 0.005°
• γ: 90°
• Cell volume: 2049.1 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No