Information card for entry 7125359

Structure parameters

• Formula: C12 H13 N O2 S
• Calculated formula: C12 H13 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: 7.583 ± 0.0002 Å
• b: 6.1506 ± 0.0001 Å
• c: 25.4866 ± 0.0005 Å
• α: 90°
• β: 95.003 ± 0.002°
• γ: 90°
• Cell volume: 1184.17 ± 0.04 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0693
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No