Information card for entry 1570938

Structure parameters

• Formula: C26 H17 Cl N3 O2
• Calculated formula: C26 H18 Cl N3 O2
• SMILES: c12c3c(c4c(c1c1c(cccc1)[nH]2)c1c(cccc1)[nH]4)c1c(cccc1)[nH]3.C(=O)(CCl)O
• Title of publication: Tunable C-H functionalization and dearomatization enabled by an organic photocatalyst.
• Authors of publication: An, Bohang; Cui, Hao; Zheng, Chao; Chen, Ji-Lin; Lan, Feng; You, Shu-Li; Zhang, Xiao
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 4114 - 4120
• a: 30.834 ± 0.0015 Å
• b: 7.832 ± 0.0002 Å
• c: 22.5177 ± 0.0011 Å
• α: 90°
• β: 132.054 ± 0.008°
• γ: 90°
• Cell volume: 4037.7 ± 0.6 ų
• Cell temperature: 261 ± 2 K
• Ambient diffraction temperature: 261 ± 2 K
• Number of distinct elements: 5
• 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: 0.0965
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2537
• Weighted residual factors for all reflections included in the refinement: 0.2661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No