Information card for entry 7156971

Structure parameters

• Formula: C13 H16 S
• Calculated formula: C13 H16 S
• Title of publication: (Z)-Tetrahydrothiophene and (Z)-tetrahydrothiopyran synthesis through nucleophilic substitution and intramolecular cycloaddition of alkynyl halides and EtOCS₂K.
• Authors of publication: Luo, Xianglin; Li, Yibiao; Chen, Xiuwen; Song, Zhiyan; Liang, Junyi; Liao, Chunshu; Zhu, Zhongzhi; Chen, Lu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 31
• Pages of publication: 7315 - 7319
• a: 12.8311 ± 0.0009 Å
• b: 7.0802 ± 0.0005 Å
• c: 12.066 ± 0.0008 Å
• α: 90°
• β: 90.396 ± 0.007°
• γ: 90°
• Cell volume: 1096.13 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No