Information card for entry 4515611

Structure parameters

• Formula: C25 H25 Cl O4
• Calculated formula: C25 H25 Cl O4
• SMILES: Clc1c(cccc1C(=O)Oc1ccc2[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CCc2c1)O
• 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: 10.936 ± 0.0005 Å
• b: 6.5014 ± 0.0003 Å
• c: 14.9916 ± 0.0008 Å
• α: 90°
• β: 95.8987 ± 0.0016°
• γ: 90°
• Cell volume: 1060.25 ± 0.09 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No