Information card for entry 7125360

Structure parameters

• Formula: C3 H6 N2 O2 S
• Calculated formula: C3 H6 N2 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: 7.3625 ± 0.0004 Å
• b: 9.5369 ± 0.0004 Å
• c: 16.9216 ± 0.0007 Å
• α: 90°
• β: 94.933 ± 0.004°
• γ: 90°
• Cell volume: 1183.76 ± 0.1 ų
• Cell temperature: 293.67 ± 0.1 K
• Ambient diffraction temperature: 293.67 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0733
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No