Information card for entry 4022040

Structure parameters

• Common name: jrc1551n
• Formula: C14 H7 Cl3 N2 O
• Calculated formula: C14 H7 Cl3 N2 O
• SMILES: c1(=O)ccc2c(Cl)nccc2n1c1c(cccc1Cl)Cl
• Title of publication: Unique Tandem Heck-Lactamization Naphthyridinone Ring Formation between Acrylanilides and Halogenated Pyridines
• Authors of publication: Raymond J. Cvetovich; Robert A. Reamer; Lisa DiMichele; John Y. L. Chung; Jennifer R. Chilenski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8610 - 8613
• a: 14.939 ± 0.01 Å
• b: 11.769 ± 0.008 Å
• c: 8.078 ± 0.005 Å
• α: 90°
• β: 104.291 ± 0.007°
• γ: 90°
• Cell volume: 1376.4 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0931
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No