Information card for entry 4037611

Structure parameters

• Formula: C19 H16 N2 O2 S
• Calculated formula: C19 H16 N2 O2 S
• SMILES: S(=O)(=O)(c1c(/N=N/c2ccccc2)cccc1)c1ccc(cc1)C
• Title of publication: Pd-catalyzed direct C-H bond sulfonylation of azobenzenes with arylsulfonyl chlorides.
• Authors of publication: Zhang, Duo; Cui, Xiuling; Zhang, Qianqian; Wu, Yangjie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1517 - 1522
• a: 9.6295 ± 0.0004 Å
• b: 11.0331 ± 0.0004 Å
• c: 15.6854 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1666.47 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No