Information card for entry 4107294

Structure parameters

• Formula: C11 H12 Br2 N2
• Calculated formula: C11 H12 Br2 N2
• SMILES: Brc1c2NC3N(Cc2cc(Br)c1)CCC3
• Title of publication: α-Amination of Nitrogen Heterocycles: Ring-Fused Aminals
• Authors of publication: Chen Zhang; Chandra Kanta De; Rudrajit Mal; Daniel Seidel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 416 - 417
• a: 16.7608 ± 0.0007 Å
• b: 8.7196 ± 0.0004 Å
• c: 15.6479 ± 0.0006 Å
• α: 90°
• β: 103.459 ± 0.001°
• γ: 90°
• Cell volume: 2224.1 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0277
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0572
• 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