Information card for entry 7155774

Structure parameters

• Formula: C22 H21 Br N2 O2
• Calculated formula: C22 H21 Br N2 O2
• SMILES: Brc1cc2c(nc3c(c2)CN2C(C3)c3c(CC2)cc(OC)c(OC)c3)cc1
• Title of publication: Asymmetric Synthesis of Isoquinolinonaphthyridines Catalyzed by a Chiral Brønsted Acid
• Authors of publication: Li, Jianjun; Fu, Yiwei; Qin, Cong; Yu, Yang; Li, Hao; Wang, Wei
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.134 ± 0.0003 Å
• b: 10.0111 ± 0.0004 Å
• c: 11.6697 ± 0.0004 Å
• α: 66.936 ± 0.002°
• β: 86.111 ± 0.002°
• γ: 76.562 ± 0.002°
• Cell volume: 954.6 ± 0.06 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 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: 0.0638
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No