Information card for entry 7241003

Structure parameters

• Formula: C17 H15 Cl N2 O2 S
• Calculated formula: C17 H15 Cl N2 O2 S
• Title of publication: Dearomative [3 + 2] cycloaddition reaction of nitrobenzothiophenes with nonstabilized azomethine ylides
• Authors of publication: Wang, Kai-Kai; Xie, Yan-Xin; Li, Yan-Li; Chen, Rongxiang; Wang, Zhan-Yong
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 48
• Pages of publication: 28720 - 28724
• a: 10.768 ± 0.002 Å
• b: 10.433 ± 0.002 Å
• c: 14.8 ± 0.003 Å
• α: 90°
• β: 103.502 ± 0.003°
• γ: 90°
• Cell volume: 1616.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No