Information card for entry 1504568

Structure parameters

• Formula: C12 H11 N O2 S
• Calculated formula: C12 H11 N O2 S
• SMILES: CSC#Cc1c(cc(OC)c(OC)c1)C#N
• Title of publication: A novel anionic domino process for the synthesis of o-cyanoaryl-methylthio/alkyl/aryl/heteroaryl acetylenes.
• Authors of publication: Kumar, Sarvesh; Peruncheralathan, Saravanan; Ila, Hiriyakkanavar; Junjappa, Hiriyakkanavar
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 965 - 968
• a: 8.0238 ± 0.0016 Å
• b: 8.2194 ± 0.0016 Å
• c: 10.083 ± 0.002 Å
• α: 97.72 ± 0.03°
• β: 99.44 ± 0.03°
• γ: 111.16 ± 0.03°
• Cell volume: 598.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No