Information card for entry 4515620

Structure parameters

• Formula: C12 H9 Cl O
• Calculated formula: C12 H9 Cl O
• SMILES: Clc1c(O)c(ccc1)c1ccccc1
• Title of publication: Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications
• Authors of publication: Xiong, Xiaodong; Yeung, Ying-Yeung
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4033
• a: 5.7829 ± 0.0002 Å
• b: 20.3532 ± 0.0006 Å
• c: 8.3091 ± 0.0003 Å
• α: 90°
• β: 97.502 ± 0.002°
• γ: 90°
• Cell volume: 969.61 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1248
• 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