Information card for entry 7159465

Structure parameters

• Formula: C9 H7 Cl O
• Calculated formula: C9 H7 Cl O
• Title of publication: Synthesis of primary propargylic alcohols from terminal alkynes using rongalite as the C1 unit.
• Authors of publication: Wang, Miao; Jiang, Shan; Lu, Xin-Xin; Zhang, Kun; Yuan, Zi-Yi; Xu, Rui-Li; Zhao, Bang-Tun; Wu, An-Xin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 29
• Pages of publication: 5949 - 5952
• a: 15.423 ± 0.003 Å
• b: 4.9337 ± 0.0009 Å
• c: 11.308 ± 0.002 Å
• α: 90°
• β: 110.313 ± 0.002°
• γ: 90°
• Cell volume: 806.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No