Information card for entry 1542953

Structure parameters

• Formula: C22 H15 Br N2 O
• Calculated formula: C22 H15 Br N2 O
• SMILES: Brc1c2c(n(cc2)/C(=N/c2ccccc2)C(=O)c2ccccc2)ccc1
• Title of publication: One-Pot Two-Step Multicomponent Process of Indole and Other Nitrogenous Heterocycles or Amines toward α-Oxo-acetamidines.
• Authors of publication: Martinez-Ariza, Guillermo; McConnell, Nicholas; Hulme, Christopher
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1864 - 1867
• a: 7.9172 ± 0.0004 Å
• b: 9.9111 ± 0.0006 Å
• c: 12.2268 ± 0.0007 Å
• α: 71.212 ± 0.0017°
• β: 89.404 ± 0.0016°
• γ: 76.745 ± 0.0015°
• Cell volume: 882 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No