Information card for entry 7150579

Structure parameters

• Formula: C16 H24 Cl N O
• Calculated formula: C16 H24 Cl N O
• SMILES: C1CC2=CCCC[C@H]2[NH+]1[C@H](C)c1ccccc1.[Cl-].O.C1CC2=CCCC[C@@H]2[NH+]1[C@@H](C)c1ccccc1.[Cl-].O
• 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: 10.3845 ± 0.0009 Å
• b: 14.8703 ± 0.0013 Å
• c: 10.5114 ± 0.0009 Å
• α: 90°
• β: 107.902 ± 0.002°
• γ: 90°
• Cell volume: 1544.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No