Information card for entry 7063217

Structure parameters

• Formula: C29 H27 Cl3 N2 O5
• Calculated formula: C29 H27 Cl3 N2 O5
• 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
• a: 10.0106 ± 0.0009 Å
• b: 10.5842 ± 0.001 Å
• c: 14.4812 ± 0.0014 Å
• α: 76.236 ± 0.004°
• β: 72.035 ± 0.003°
• γ: 87.625 ± 0.004°
• Cell volume: 1416.8 ± 0.2 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: 0.1358
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No