Information card for entry 4515615

Structure parameters

• Formula: C25 H21 Cl O3
• Calculated formula: C25 H21 Cl O3
• 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: 13.6694 ± 0.0002 Å
• b: 14.6546 ± 0.0002 Å
• c: 21.7416 ± 0.0004 Å
• α: 90°
• β: 104.277 ± 0.0009°
• γ: 90°
• Cell volume: 4220.76 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No