Information card for entry 7122407

Structure parameters

• Formula: C26 H17 Br2 N O2
• Calculated formula: C26 H17 Br2 N O2
• Title of publication: Molecular iodine-mediated formal [2+1+1+1] cycloaddition access to pyrrolo[2,1-a]isoquinolines with DMSO as the methylene source.
• Authors of publication: Zheng, Kailu; Zhuang, Shiyi; Shu, Wenming; Wu, Yandong; Yang, Chuluo; Wu, Anxin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 84
• Pages of publication: 11897 - 11900
• a: 8.7349 ± 0.0008 Å
• b: 22.1152 ± 0.0014 Å
• c: 11.5746 ± 0.0009 Å
• α: 90°
• β: 107.507 ± 0.009°
• γ: 90°
• Cell volume: 2132.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.076
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No