Information card for entry 7131559

Structure parameters

• Formula: C28 H20 Br Cl2 N2 O3
• Calculated formula: C28 H20 Br Cl2 N2 O3
• SMILES: Brc1cc2c(N(Cc3ccccc3)C(=O)[C@@]32OC(=O)c2n4[C@@H]3c3c(cccc3)c4cc2)cc1.ClCCl
• Title of publication: NHC-catalyzed [12+2] reaction of polycyclic arylaldehydes for access to indole derivatives.
• Authors of publication: Ji, Hong; Zou, Juan; Mou, Chengli; Liu, Yonggui; Ren, Shi-Chao; Chi, Yonggui Robin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 42
• Pages of publication: 6351 - 6354
• a: 9.824 ± 0.005 Å
• b: 14.724 ± 0.009 Å
• c: 17.133 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2478 ± 2 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2399
• Weighted residual factors for all reflections included in the refinement: 0.2537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No