Information card for entry 7158088

Structure parameters

• Formula: C20 H14 N2
• Calculated formula: C20 H14 N2
• SMILES: c1c2c(ccc1)n1ccc(c1cn2)C#Cc1ccc(cc1)C
• Title of publication: Highly selective C3-H iodination of pyrrolo[1,2-<i>a</i>]quinoxalines.
• Authors of publication: Liu, Yali; Wei, Yu; Yang, Zhen; Li, Yang; Liu, Yan; Liu, Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 5191 - 5196
• a: 7.6464 ± 0.0002 Å
• b: 30.7588 ± 0.0009 Å
• c: 5.878 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.47 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No