Information card for entry 1553725

Structure parameters

• Formula: C18 H13 Cl N2 O2 S
• Calculated formula: C18 H13 Cl N2 O2 S
• SMILES: S(=O)(=O)(c1ccc(Cl)cc1)c1cc(/N=N/c2ccccc2)ccc1
• Title of publication: Ruthenium-catalyzed meta-selective C‒H sulfonation of azoarenes with arylsulfonyl chlorides
• Authors of publication: Li, Gang; Lv, Xulu; Guo, Kexiao; Wang, Ya; Yang, Suling; Yu, Liuyang; Yu, Yantang; Wang, Junjie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1145
• a: 34.644 ± 0.007 Å
• b: 7.0976 ± 0.0014 Å
• c: 13.544 ± 0.003 Å
• α: 90°
• β: 98.63 ± 0.03°
• γ: 90°
• Cell volume: 3292.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No