Information card for entry 1520682

Structure parameters

• Formula: C26 H19 N3 O5 S
• Calculated formula: C26 H19 N3 O5 S
• SMILES: C(C(=O)Nc1cccc2cccnc12)(CS(=O)(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
• Title of publication: Pd(II)-Catalyzed Direct Sulfonylation of Unactivated C(sp(3))-H Bonds with Sodium Sulfinates.
• Authors of publication: Rao, Wei-Hao; Zhan, Bei-Bei; Chen, Kai; Ling, Peng-Xiang; Zhang, Zhuo-Zhuo; Shi, Bing-Feng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3552 - 3555
• a: 10.4761 ± 0.0005 Å
• b: 10.8361 ± 0.0002 Å
• c: 11.3358 ± 0.0006 Å
• α: 76.911 ± 0.001°
• β: 61.867 ± 0.001°
• γ: 86.563 ± 0.002°
• Cell volume: 1103.68 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1077
• 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