Information card for entry 4028221

Structure parameters

• Common name: caulibugulone C
• Chemical name: 6-chloro-7-(methylamino)isoquinoline-5,8-dione
• Formula: C10 H7 Cl N2 O2
• Calculated formula: C10 H7 Cl N2 O2
• SMILES: CNC1=C(C(=O)c2ccncc2C1=O)Cl
• 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: 5.3738 ± 0.0004 Å
• b: 5.4329 ± 0.0004 Å
• c: 16.3535 ± 0.0012 Å
• α: 90°
• β: 95.509 ± 0.002°
• γ: 90°
• Cell volume: 475.24 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No