Information card for entry 7127797

Structure parameters

• Formula: C19 H10 Br Cl3 O
• Calculated formula: C19 H10 Br Cl3 O
• SMILES: Brc1ccc(C(=O)c2c(C=C(Cl)Cl)c3c(cc2)ccc(Cl)c3)cc1
• Title of publication: Engaging 1,7-diynes in a photocatalytic Kharasch-type addition/1,5-(S_N'')-substitution cascade toward β-gem-dihalovinyl carbonyls.
• Authors of publication: Wu, Dan; Hao, Wen-Juan; Rao, Qian; Lu, Yi; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 15
• Pages of publication: 1911 - 1914
• a: 7.3649 ± 0.0007 Å
• b: 10.1031 ± 0.0009 Å
• c: 12.6796 ± 0.0011 Å
• α: 73.123 ± 0.001°
• β: 89.989 ± 0.002°
• γ: 85.119 ± 0.002°
• Cell volume: 899.26 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No