Information card for entry 4028219

Structure parameters

• Common name: Caulibugulone A
• Chemical name: 7-(methylamino)isoquinoline-5,8-dione
• Formula: C10 H8 N2 O2
• Calculated formula: C10 H8 N2 O2
• SMILES: N(C)C1=CC(=O)c2c(C1=O)cncc2
• Title of publication: Exploitation of a Tuned Oxidation with N-Haloimides in the Synthesis of Caulibugulones A-D
• Authors of publication: Fabrício F. Naciuk; Julio C. Milan; Almir Andreão; Paulo C. M. L. Miranda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5026 - 5030
• a: 12.0523 ± 0.0011 Å
• b: 7.62 ± 0.0007 Å
• c: 19.0289 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1747.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No