Information card for entry 7063079

Structure parameters

• Formula: C27 H21 Br N2 O2
• Calculated formula: C27 H21 Br N2 O2
• Title of publication: Design, synthesis and evaluation of structurally diverse polycyclic harmaline scaffolds as anticancer agents
• Authors of publication: Chen, Shuang; Wang, Xi-Rui; Wang, Wei-Na; Xu, Ke-Lan; Hu, Pan; Zhou, Ying; Pan, Bo-Wen; Wang, Qi-Lin; Liu, Xiong-Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 14
• Pages of publication: 6322 - 6334
• a: 8.6905 ± 0.0005 Å
• b: 13.8209 ± 0.0008 Å
• c: 19.6302 ± 0.0011 Å
• α: 80.159 ± 0.005°
• β: 84.229 ± 0.005°
• γ: 72.876 ± 0.005°
• Cell volume: 2217 ± 0.2 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No