Information card for entry 7125357

Structure parameters

• Formula: C12 H11 Cl2 N O2 S
• Calculated formula: C12 H11 Cl2 N O2 S
• Title of publication: Thiourea participation in [3+2] cycloaddition with donor-acceptor cyclopropanes: a domino process to 2-amino-dihydrothiophenes.
• Authors of publication: Xie, Ming-Sheng; Zhao, Guo-Feng; Qin, Tao; Suo, Yong-Bo; Qu, Gui-Rong; Guo, Hai-Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2019
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1580 - 1583
• a: 11.687 ± 0.002 Å
• b: 9.657 ± 0.0019 Å
• c: 11.95 ± 0.002 Å
• α: 90°
• β: 96.8 ± 0.03°
• γ: 90°
• Cell volume: 1339.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1062
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2761
• Weighted residual factors for all reflections included in the refinement: 0.2893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0563
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No