Information card for entry 7153703

Structure parameters

• Formula: C8 H9 Cl O3
• Calculated formula: C8 H9 Cl O3
• SMILES: Clc1c(O)ccc(OCCO)c1
• Title of publication: Synthesis of o-chlorophenols via an unexpected nucleophilic chlorination of quinone monoketals mediated by N,N'-dimethylhydrazine dihydrochloride.
• Authors of publication: Yin, Zhiwei; Zhang, Jinzhu; Wu, Jing; Green, Riana; Li, Sihan; Zheng, Shengping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 2854 - 2858
• a: 20.214 ± 0.003 Å
• b: 10.0193 ± 0.0013 Å
• c: 8.196 ± 0.0011 Å
• α: 90°
• β: 95.8337 ± 0.0018°
• γ: 90°
• Cell volume: 1651.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0286
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No