Information card for entry 4114571

Structure parameters

• Formula: C15 H17 N O6 S
• Calculated formula: C15 H17 N O6 S
• SMILES: S1C(=NC(=O)OCC)C=C2CC(C(=O)OC)(C(=O)OC)CC2=C1
• Title of publication: Ruthenium-Catalyzed Cycloaddition of 1,6-Diynes with Isothiocyanates and Carbon Disulfide: First Transition-Metal Catalyzed [2 + 2 + 2] Cocyclotrimerization Involving CS Double Bond
• Authors of publication: Yoshihiko Yamamoto; Hideyuki Takagishi; Kenji Itoh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 28 - 29
• a: 6.9808 ± 0.001 Å
• b: 11.2342 ± 0.0016 Å
• c: 20.146 ± 0.003 Å
• α: 90°
• β: 90.057 ± 0.003°
• γ: 90°
• Cell volume: 1579.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0592
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.637
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No