Information card for entry 1556115

Structure parameters

• Formula: C22 H19 N O2 S
• Calculated formula: C22 H19 N O2 S
• Title of publication: Rhodium-catalyzed [2+2+2] cycloaddition of 1,6-diynes with isothiocyanates and carbon disulfide.
• Authors of publication: Tanaka, Ken; Wada, Azusa; Noguchi, Keiichi
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 907 - 909
• a: 7.9578 ± 0.0003 Å
• b: 20.7251 ± 0.0009 Å
• c: 11.7791 ± 0.0005 Å
• α: 90°
• β: 110.834 ± 0.003°
• γ: 90°
• Cell volume: 1815.66 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No