Information card for entry 1501907

Structure parameters

• Formula: C9 H18 Cl N
• Calculated formula: C9 H18 Cl N
• SMILES: [C@@H]12C[C@H](CC[NH+]2C)C1(C)C.[Cl-]
• Title of publication: 2-azapinanes: aza analogues of the enantiomeric pinyl carbocation intermediates in pinene biosynthesis.
• Authors of publication: Faraldos, Juan A.; Kariuki, Benson M.; Coates, Robert M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 836 - 839
• a: 6.0676 ± 0.0002 Å
• b: 10.7264 ± 0.0004 Å
• c: 7.8745 ± 0.0003 Å
• α: 90°
• β: 104.958 ± 0.002°
• γ: 90°
• Cell volume: 495.13 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No