Information card for entry 4109290

Structure parameters

• Formula: C16 H17 Br2 N
• Calculated formula: C16 H17 Br2 N
• SMILES: BrC[C@H]1[n+]2c([C@H]([C@H]1c1ccccc1)C)cccc2.[Br-].BrC[C@@H]1[n+]2c([C@@H]([C@@H]1c1ccccc1)C)cccc2.[Br-]
• Title of publication: Regio- and Diastereoselective Decarboxylative Coupling of Heteroaromatic Alkanes
• Authors of publication: Shelli R. Waetzig; Jon A. Tunge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4138 - 4139
• a: 18.373 ± 0.005 Å
• b: 6.8736 ± 0.0018 Å
• c: 24.778 ± 0.006 Å
• α: 90°
• β: 93.551 ± 0.005°
• γ: 90°
• Cell volume: 3123.2 ± 1.4 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: 0.1297
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No