Information card for entry 1502844

Structure parameters

• Formula: C21 H25 N O6
• Calculated formula: C21 H25 N O6
• SMILES: O=C(OC(C)(C)C)N1[C@H]2[C@](c3cc4OCOc4c(c3)OC)(C=CC(=O)C2)CC1.O=C(OC(C)(C)C)N1[C@@H]2[C@@](c3cc4OCOc4c(c3)OC)(C=CC(=O)C2)CC1
• Title of publication: Total synthesis of (+/-)-powelline and (+/-)-buphanidrine.
• Authors of publication: Bogle, Katherine M.; Hirst, David J.; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1252 - 1254
• a: 5.8975 ± 0.0001 Å
• b: 12.5457 ± 0.0002 Å
• c: 25.999 ± 0.0004 Å
• α: 90°
• β: 92.6152 ± 0.0006°
• γ: 90°
• Cell volume: 1921.62 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0592
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9348
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No