Information card for entry 7111644

Structure parameters

• Formula: C10 H10 Cl N O S
• Calculated formula: C10 H10 Cl N O S
• SMILES: CS(C)(=C(C#N)c1ccc(cc1)Cl)=O
• Title of publication: Elusive ethynyl azides: trapping by 1,3-dipolar cycloaddition and decomposition to cyanocarbenes
• Authors of publication: Banert, Klaus; Hagedorn, Manfred; Wutke, Jens; Ecorchard, Petra; Schaarschmidt, Dieter; Lang, Heinrich
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 4058
• a: 12.6494 ± 0.0002 Å
• b: 8.2564 ± 0.0001 Å
• c: 10.0978 ± 0.0001 Å
• α: 90°
• β: 98.452 ± 0.001°
• γ: 90°
• Cell volume: 1043.15 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0279
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No