Information card for entry 1555390

Structure parameters

• Formula: C23 H25 N S2
• Calculated formula: C23 H25 N S2
• SMILES: s1c(cc(c1c1ccccc1)C(=S)N(C(C)C)C(C)C)c1ccccc1
• Title of publication: Direct C-H Bond Arylation of Thienyl Thioamides Catalyzed by Pd-Phenanthroline Complexes.
• Authors of publication: Yamauchi, Takayuki; Shibahara, Fumitoshi; Murai, Toshiaki
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5392 - 5395
• a: 7.4977 ± 0.0014 Å
• b: 11.606 ± 0.002 Å
• c: 23.037 ± 0.005 Å
• α: 90°
• β: 91.639 ± 0.003°
• γ: 90°
• Cell volume: 2003.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1112
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No