Information card for entry 7111638

Structure parameters

• Formula: C9 H10 N2 O S
• Calculated formula: C9 H10 N2 O S
• SMILES: CS(C)(=C(C#N)c1ccccn1)=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: 6.9633 ± 0.0002 Å
• b: 5.1097 ± 0.0001 Å
• c: 13.5723 ± 0.0004 Å
• α: 90°
• β: 104.691 ± 0.003°
• γ: 90°
• Cell volume: 467.12 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.025
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No