Information card for entry 4025368

Structure parameters

• Common name: Quinazolino benzodiazepinone
• Formula: C20 H18 Cl2 N4 O
• Calculated formula: C20 H18 Cl2 N4 O
• SMILES: O=C1NC2CCC3=Nc4ccccc4CN3C2=Nc2ccccc12.C(Cl)Cl
• Title of publication: Total Synthesis of Proposed Auranthine
• Authors of publication: Umesh A. Kshirsagar; Vedavati G. Puranik; Narshinha P. Argade
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2702 - 2705
• a: 20.555 ± 0.0014 Å
• b: 7.568 ± 0.0005 Å
• c: 23.917 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3720.5 ± 0.4 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No