Information card for entry 4034545

Structure parameters

• Formula: C16 H9 Br N2 O
• Calculated formula: C16 H9 Br N2 O
• SMILES: Brc1ccc2nc(N)c3C(=O)c4ccccc4c3c2c1
• Title of publication: Three-Component Approach to Pyridine-Stabilized Ketenimines for the Synthesis of Diverse Heterocycles.
• Authors of publication: Massaro, Nicholas P.; Chatterji, Aayushi; Sharma, Indrajeet
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13676 - 13685
• a: 25.468 ± 0.005 Å
• b: 4.6287 ± 0.0008 Å
• c: 23.093 ± 0.004 Å
• α: 90°
• β: 113.58 ± 0.005°
• γ: 90°
• Cell volume: 2495 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No