Information card for entry 7158580

Structure parameters

• Formula: C29 H21 Br N2 O
• Calculated formula: C29 H21 Br N2 O
• Title of publication: Synthesis of Functionalized 1-Aminoisoquinolines through Cascade Three-Component Reaction of ortho-Alkynylbenzaldoximes, 2H-Azirines, and Electrophiles
• Authors of publication: Hosseinijei, Reyhaneh; Zahedian Tejeneki, Hossein; Nikbakht, Ali -; Rominger, Frank -; Balalaie, Saeed
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 22.7593 ± 0.0014 Å
• b: 10.8788 ± 0.0007 Å
• c: 19.9065 ± 0.0012 Å
• α: 90°
• β: 111.832 ± 0.001°
• γ: 90°
• Cell volume: 4575.2 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No