Information card for entry 1554495

Structure parameters

• Formula: C25 H20 N4 O2
• Calculated formula: C25 H20 N4 O2
• SMILES: C1(=O)[C@@H]2c3c4ccccc4n(c3C[C@@H]([C@@H]2C(=O)N1)c1ccc(cc1)C)c1ncccn1.C1(=O)[C@H]2c3c4ccccc4n(c3C[C@H]([C@H]2C(=O)N1)c1ccc(cc1)C)c1ncccn1
• 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: 9.1577 ± 0.0009 Å
• b: 10.7173 ± 0.0007 Å
• c: 13.3021 ± 0.001 Å
• α: 106.893 ± 0.003°
• β: 91.497 ± 0.004°
• γ: 91.349 ± 0.003°
• Cell volume: 1248.12 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No