Information card for entry 4515610

Structure parameters

• Formula: C8 H7 Cl O3
• Calculated formula: C8 H7 Cl O3
• SMILES: Clc1c(O)cccc1C(=O)OC
• 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: 14.4042 ± 0.0014 Å
• b: 3.8522 ± 0.0004 Å
• c: 14.6641 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 813.68 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No