Information card for entry 1501805

Structure parameters

• Formula: C9 H20 Cl N
• Calculated formula: C9 H20 Cl N
• SMILES: [C@@H]1(CCC[C@H](CCC)[NH2+]1)C.[Cl-]
• Title of publication: Efficient total synthesis of (+)-dihydropinidine, (-)-epidihydropinidine, and (-)-pinidinone.
• Authors of publication: Kavala, Miroslav; Mathia, František; Kožíšek, Jozef; Szolcsányi, Peter
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 803 - 808
• a: 9.90868 ± 0.00012 Å
• b: 34.4359 ± 0.0006 Å
• c: 14.3561 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4898.51 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 21
• Hermann-Mauguin space group symbol: C 2 2 2
• Hall space group symbol: C 2 2
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No