Information card for entry 7126327

Structure parameters

• Formula: C17 H9 Cl O3
• Calculated formula: C17 H9 Cl O3
• Title of publication: Rhodium(iii)-catalyzed synthesis of spirocyclic isoindole N-oxides and isobenzofuranones via C-H activation and spiroannulation.
• Authors of publication: Han, Xi; Kong, Lingheng; Feng, Jiami; Li, Xingwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 41
• Pages of publication: 5528 - 5531
• a: 8.2844 ± 0.0011 Å
• b: 8.6986 ± 0.0012 Å
• c: 10.7524 ± 0.0015 Å
• α: 68.114 ± 0.004°
• β: 78.9 ± 0.004°
• γ: 68.561 ± 0.004°
• Cell volume: 667.83 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No