Information card for entry 1554494

Structure parameters

• Formula: C22 H19 N3
• Calculated formula: C22 H19 N3
• SMILES: n1cccnc1n1c(C(=C\c2ccccc2)\CC)cc2c1cccc2
• Title of publication: ReI-Catalyzed highly regio- and stereoselective C‒H addition to terminal and internal alkynes
• Authors of publication: Chang, Yu-Che; Prakash, Sekar; Cheng, Chien-Hong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 432
• a: 10.5762 ± 0.0007 Å
• b: 7.8869 ± 0.0006 Å
• c: 19.9879 ± 0.0016 Å
• α: 90°
• β: 91.535 ± 0.003°
• γ: 90°
• Cell volume: 1666.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No