Information card for entry 1555776

Structure parameters

• Common name: (Z)-1-Methyl-4-(2-nitro-1-thiocyanatovinyl)benzene
• Formula: C10 H8 N2 O2 S
• Calculated formula: C10 H8 N2 O2 S
• SMILES: S(C(=C\N(=O)=O)/c1ccc(cc1)C)C#N
• Title of publication: Copper Nitrate Mediated Regio- and Stereoselective Difunctionalization of Alkynes: A Direct Approach to α-Chloro-β-nitroolefins.
• Authors of publication: Gao, Mingchun; Xu, Bin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4746 - 4749
• a: 6.758 ± 0.005 Å
• b: 8.245 ± 0.006 Å
• c: 18.741 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1044.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No