Information card for entry 7160473

Structure parameters

• Formula: C32 H28 Br N O2
• Calculated formula: C32 H28 Br N O2
• Title of publication: Pd-catalyzed domino Heck cyclization/cross-coupling of indoles with β-chlorovinyl ketones: synthesis of furan-bearing indolo[2,1-<i>α</i>]isoquinolines with antifungal activity.
• Authors of publication: Bai, Yongqi; Qi, Xingrui; Li, Hanjing; Ban, Yihui; Zhao, Rong; Wang, Yian; Zhang, Jingli; Sun, Taolei; Gao, Guanbin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 3307 - 3313
• a: 11.8884 ± 0.001 Å
• b: 9.8535 ± 0.0008 Å
• c: 21.4916 ± 0.0018 Å
• α: 90°
• β: 92.855 ± 0.002°
• γ: 90°
• Cell volume: 2514.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0355
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No