Information card for entry 7132680

Structure parameters

• Formula: C23 H18 Br N3 O
• Calculated formula: C23 H18 Br N3 O
• SMILES: Brc1c(c2nc3n(c2N2C(=C)COc4c2cc(cc4)C)cccc3)cccc1
• Title of publication: Transition-metal-free intramolecular double hydrofunctionalization of alkyne to access 6/7/5-fused heterocyclic skeletons.
• Authors of publication: Aghaie, Kimia; Amiri, Kamran; Rezaei-Gohar, Mohammad; Rominger, Frank; Dar'in, Dmitry; Sapegin, Alexander; Balalaie, Saeed
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 19
• Pages of publication: 2661 - 2664
• a: 9.9612 ± 0.0007 Å
• b: 15.0034 ± 0.0009 Å
• c: 13.3232 ± 0.0009 Å
• α: 90°
• β: 99.6334 ± 0.0018°
• γ: 90°
• Cell volume: 1963.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No