Information card for entry 4028212

Structure parameters

• Formula: C24 H21 Br N2 O
• Calculated formula: C24 H21 Br N2 O
• SMILES: c1cc(ccc1C1=Cc2c(cccn2)C(CC(C)=O)N1c1ccc(cc1)Br)C
• Title of publication: Silver-Catalyzed Tandem Synthesis of Naphthyridines and Thienopyridines via Three-Component Reaction
• Authors of publication: Akhilesh K. Verma; Siva K. Reddy Kotla; Deepak Choudhary; Monika Patel; Rakesh K. Tiwari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4386 - 4401
• a: 10.5885 ± 0.0007 Å
• b: 12.0366 ± 0.0005 Å
• c: 16.3904 ± 0.001 Å
• α: 90°
• β: 96.405 ± 0.006°
• γ: 90°
• Cell volume: 2075.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No