Information card for entry 1564792

Structure parameters

• Formula: C17 H15 Cl N4 O2 S
• Calculated formula: C17 H15 Cl N4 O2 S
• SMILES: S(c1ccc(Cl)cc1)C(=N\CC(=O)OCC)/n1nnc2c1cccc2
• Title of publication: Electrochemically Selective Double C(sp2)-X (X=S/Se, N) Bonds Formation of One Carbon
• Authors of publication: Guan, Zhipeng; Zhu, Shuxiang; Yang, Yankai; Liu, Yanlong; Wang, Siyuan; Bu, Faxiang; Cong, Hengjiang; Alhumade, Hesham; Zhang, Heng; Lei, Aiwen
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.7386 ± 0.0002 Å
• b: 11.0939 ± 0.0002 Å
• c: 11.2012 ± 0.0003 Å
• α: 102.235 ± 0.002°
• β: 107.273 ± 0.002°
• γ: 99.656 ± 0.002°
• Cell volume: 869.57 ± 0.04 ų
• Cell temperature: 297.46 ± 0.12 K
• Ambient diffraction temperature: 297.46 ± 0.12 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: 0.0384
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No