Information card for entry 1506261

Structure parameters

• Formula: C12 H19 N O2
• Calculated formula: C12 H19 N O2
• SMILES: O=C1N2[C@@]([C@H](O)CCC1)(CCC2)CC=C.O=C1N2[C@]([C@@H](O)CCC1)(CCC2)CC=C
• 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: 11.177 ± 0.002 Å
• b: 14.03 ± 0.002 Å
• c: 14.477 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270.2 ± 0.6 ų
• Cell temperature: 287 ± 2 K
• Ambient diffraction temperature: 287 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No