Information card for entry 7157311

Structure parameters

• Formula: C20 H13 Br Cl N O2
• Calculated formula: C20 H13 Br Cl N O2
• Title of publication: Copper-catalysed synthesis of 3-hydroxyisoindolin-1-ones from benzylcyanide 2-iodobenzamides.
• Authors of publication: Kavala, Veerababurao; Wang, Chen-Yu; Wang, Cheng-Chuan; Patil, Prakash Bhimrao; Fang, ChiaChi; Kuo, Chun-Wei; Yao, Ching-Fa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 988 - 998
• a: 25.659 ± 0.003 Å
• b: 8.057 ± 0.0007 Å
• c: 18.4834 ± 0.0017 Å
• α: 90°
• β: 114.978 ± 0.004°
• γ: 90°
• Cell volume: 3463.8 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0965
• 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