Information card for entry 7125361

Structure parameters

• Formula: C16 H20 N2 O6 S
• Calculated formula: C16 H20 N2 O6 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: 14.0809 ± 0.001 Å
• b: 12.1296 ± 0.0005 Å
• c: 21.4422 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3662.2 ± 0.3 ų
• Cell temperature: 291.37 ± 0.11 K
• Ambient diffraction temperature: 291.37 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0479
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No