Information card for entry 4025369

Structure parameters

• Common name: tetrahydroquinazolinopyridobenzodiazepindione
• Formula: C19 H16 N4 O3
• Calculated formula: C19 H16 N4 O3
• SMILES: c1cccc2nc3CCC4NC(=O)c5ccccc5N=C4n3c(=O)c12.O
• 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: 12.5886 ± 0.0008 Å
• b: 9.3268 ± 0.0006 Å
• c: 14.0793 ± 0.001 Å
• α: 90°
• β: 93.555 ± 0.001°
• γ: 90°
• Cell volume: 1649.89 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No