Information card for entry 2230222

Structure parameters

• Chemical name: (<i>S</i>,<i>E</i>)-<i>N</i>-Methyl-4-[(<i>S</i>)2,6,6-trimethyl- 4-oxocyclohex-2-enyl]but-3-en-2-aminium chloride
• Formula: C14 H24 Cl N O
• Calculated formula: C14 H24 Cl N O
• SMILES: [Cl-].[NH2+]([C@H](/C=C/[C@@H]1C(=CC(=O)CC1(C)C)C)C)C
• Title of publication: (<i>S</i>,<i>E</i>)-<i>N</i>-Methyl-4-[(<i>S</i>)2,6,6-trimethyl-4-oxocyclohex-2-enyl]but-3-en-2-aminium chloride
• Authors of publication: Chang, Liu-Shuan; Duan, Hong-Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1289
• a: 14.547 ± 0.003 Å
• b: 12.247 ± 0.002 Å
• c: 19.035 ± 0.004 Å
• α: 90°
• β: 112.46 ± 0.03°
• γ: 90°
• Cell volume: 3134 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes