Information card for entry 1555775

Structure parameters

• Common name: (E)-1-(1-Chloro-2-nitrovinyl)-4-methylbenzene
• Formula: C9 H8 Cl N O2
• Calculated formula: C9 H8 Cl N O2
• SMILES: ClC(=C\N(=O)=O)\c1ccc(cc1)C
• 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: 5.961 ± 0.005 Å
• b: 7.819 ± 0.007 Å
• c: 20.316 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 946.9 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No