Information card for entry 1504567

Structure parameters

• Formula: C13 H14 Br N O2 S2
• Calculated formula: C13 H14 Br N O2 S2
• SMILES: Brc1c(cc(OC)c(OC)c1)C(=C(SC)SC)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: 8.575 ± 0.005 Å
• b: 9.11 ± 0.005 Å
• c: 11.133 ± 0.005 Å
• α: 76.11 ± 0.005°
• β: 80.871 ± 0.005°
• γ: 64.089 ± 0.005°
• Cell volume: 757.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No