Information card for entry 1506262

Structure parameters

• Formula: C12 H19 N O2
• Calculated formula: C12 H19 N O2
• SMILES: O[C@H]1CCC[C@H]2CCN3[C@@]12CCCC3=O.O[C@@H]1CCC[C@@H]2CCN3[C@]12CCCC3=O
• Title of publication: Tandem semipinacol/Schmidt reaction leading to a versatile and efficient approach to azaquaternary alkaloid skeletons.
• Authors of publication: Gu, Peiming; Zhao, Yu-Ming; Tu, Yong Qiang; Ma, Yufei; Zhang, Fumin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5271 - 5273
• a: 8.192 ± 0.002 Å
• b: 7.778 ± 0.002 Å
• c: 17.823 ± 0.004 Å
• α: 90°
• β: 99.82 ± 0.02°
• γ: 90°
• Cell volume: 1119 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No