Information card for entry 7133019

Structure parameters

• Formula: C18 H14 Cl N O
• Calculated formula: C18 H14 Cl N O
• SMILES: Clc1cn(c(=O)c2c(C=C)cccc12)Cc1ccccc1
• Title of publication: Inherent directing group-enabled Co(III)-catalyzed C-H allylation/vinylation of isoquinolones.
• Authors of publication: Sachin, ?; Sharma, Tamanna; Chandra, Devesh; Sumit, ?; Sharma, Upendra
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 43
• Pages of publication: 5626 - 5629
• a: 7.8569 ± 0.0006 Å
• b: 16.8285 ± 0.0013 Å
• c: 11.212 ± 0.0008 Å
• α: 90°
• β: 104.254 ± 0.007°
• γ: 90°
• Cell volume: 1436.81 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No