Information card for entry 4111390

Structure parameters

• Formula: C19 H19 N O4 S
• Calculated formula: C19 H19 N O4 S
• SMILES: CC1SC(C=C2C=1CC(C2)(C(=O)OC)C(=O)OC)=Nc1ccccc1
• Title of publication: Cp*RuCl-Catalyzed [2 + 2 + 2] Cycloadditions of α,ω-Diynes with Electron-Deficient Carbon-Heteroatom Multiple Bonds Leading to Heterocycles
• Authors of publication: Yoshihiko Yamamoto; Keisuke Kinpara; Tomoaki Saigoku; Hideyuki Takagishi; Satoshi Okuda; Hisao Nishiyama; Kenji Itoh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 605 - 613
• a: 10.6133 ± 0.0008 Å
• b: 11.0274 ± 0.0009 Å
• c: 29.423 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3443.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No