Information card for entry 7111649

Structure parameters

• Formula: C10 H11 N O S
• Calculated formula: C10 H11 N O S
• SMILES: N#CC(c1ccccc1)=S(C)(C)=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: 10.1145 ± 0.0007 Å
• b: 8.615 ± 0.0007 Å
• c: 22.2122 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1935.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No