Information card for entry 7063215

Structure parameters

• Formula: C35 H26 F3 N3 O2
• Calculated formula: C35 H26 F3 N3 O2
• SMILES: FC(F)(F)c1ccc(C2NC3=C(Nc4c2c(cc(c4)C)C)C(=O)c2c4c(n(c2C3=O)Cc2ccccc2)cccc4)cc1
• Title of publication: High-yielding regioselective synthesis of p-quinone fused 5-substituted-1,4-benzodiazepine scaffolds via Pictet–Spengler type cycloannulation
• Authors of publication: Krishnan, Ashokkumar; Kamaraj, Sriraghavan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 22
• Pages of publication: 10045 - 10052
• a: 10.8114 ± 0.0005 Å
• b: 11.3929 ± 0.0005 Å
• c: 12.8702 ± 0.0006 Å
• α: 106.897 ± 0.002°
• β: 95.882 ± 0.002°
• γ: 109.726 ± 0.001°
• Cell volume: 1391.96 ± 0.11 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No