Information card for entry 7156659

Structure parameters

• Formula: C4.75 H3.38 Cl0.25 N0.13 O0.75 S0.13
• Calculated formula: C4.75 H3.375 Cl0.25 N0.125 O0.75 S0.125
• Title of publication: Intramolecular hydrogen-bonding-assisted phosphine-catalysed [3 + 2] cyclisation of ynones with o-hydroxy/amino benzaldehydes.
• Authors of publication: Deng, Zhi-Xiong; Xie, Zhen-Zhen; Zheng, Yu; Xiao, Jun-An; Wang, Rui-Jia; Xiang, Hao-Yue; Yang, Hua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 2187 - 2191
• a: 11.8316 ± 0.0003 Å
• b: 18.9651 ± 0.0005 Å
• c: 15.2168 ± 0.0004 Å
• α: 90°
• β: 101.139 ± 0.001°
• γ: 90°
• Cell volume: 3350.14 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.139
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.3069
• Weighted residual factors for all reflections included in the refinement: 0.3436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No