Information card for entry 4030233

Structure parameters

• Formula: C22 H16 N2 O S
• Calculated formula: C22 H16 N2 O S
• SMILES: S(c1cccc2cccc(NC(=O)c3ncccc3)c12)c1ccccc1
• Title of publication: Palladium-catalyzed peri-selective chalcogenation of naphthylamines with diaryl disulfides and diselenides via C-H bond cleavage.
• Authors of publication: Iwasaki, Masayuki; Kaneshika, Wataru; Tsuchiya, Yuta; Nakajima, Kiyohiko; Nishihara, Yasushi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11330 - 11338
• a: 7.699 ± 0.005 Å
• b: 28.969 ± 0.013 Å
• c: 8.335 ± 0.005 Å
• α: 90°
• β: 110.23 ± 0.02°
• γ: 90°
• Cell volume: 1744.3 ± 1.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No