Information card for entry 7247831

Structure parameters

• Formula: C50 H33 N3 O2
• Calculated formula: C50 H33 N3 O2
• SMILES: N1([C@@H]2C(c3[nH+]c4ccccc4cc3[C@H]1C(c1[nH+]c3ccccc3cc21)=C([O-])c1ccccc1)=C([O-])c1ccccc1)c1c(cccc1)C#Cc1ccccc1.N1([C@H]2C(c3[nH+]c4ccccc4cc3[C@@H]1C(c1[nH+]c3ccccc3cc21)=C([O-])c1ccccc1)=C([O-])c1ccccc1)c1c(cccc1)C#Cc1ccccc1
• Title of publication: Synthesis of a fused N-bridged [3.3.1]nonadiquinoline multicyclic skeleton via a metal-free formal [4 + 2] cycloaddition/Mannich/dearomatization domino reaction
• Authors of publication: Amiri, Kamran; Nayebzadeh, Behrouz; Kamangar, Mohammad; Babazadeh, Mohammad; Ariafard, Alireza; Shiri, Farshad; Rominger, Frank; Balalaie, Saeed
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 9203 - 9208
• a: 39.4459 ± 0.0015 Å
• b: 39.4459 ± 0.0015 Å
• c: 12.5093 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16856.5 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No