Information card for entry 1543841

Structure parameters

• Formula: C18 H15 Br N2 O
• Calculated formula: C18 H15 Br N2 O
• SMILES: Brc1cc2c3c4c(n(c3nc(OCC)c2cc1)C)cccc4
• Title of publication: Rh(III)-Catalyzed C-C/C-N Coupling of Imidates with α-Diazo Imidamide: Synthesis of Isoquinoline-Fused Indoles.
• Authors of publication: Wang, He; Li, Lei; Yu, Songjie; Li, Yunyun; Li, Xingwei
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2914 - 2917
• a: 8.184 ± 0.0015 Å
• b: 9.7886 ± 0.0017 Å
• c: 10.6117 ± 0.0019 Å
• α: 107.346 ± 0.004°
• β: 97.071 ± 0.004°
• γ: 111.202 ± 0.004°
• Cell volume: 730.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No