Information card for entry 7150575

Structure parameters

• Formula: C16 H24 Br N O
• Calculated formula: C16 H24 Br N O
• SMILES: c1(ccc(OC)cc1)C[NH2+]CCC1=CCCCC1.[Br-]
• Title of publication: Studies concerning the electrophilic amino-alkene cyclisation for the synthesis of bicyclic amines
• Authors of publication: Klein, Johannes E. M. N.; Müller-Bunz, Helge; Evans, Paul
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 986 - 995
• a: 29.078 ± 0.007 Å
• b: 4.8656 ± 0.0012 Å
• c: 22.535 ± 0.005 Å
• α: 90°
• β: 96.268 ± 0.005°
• γ: 90°
• Cell volume: 3169.2 ± 1.3 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: 0.0296
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No