Information card for entry 1554429

Structure parameters

• Formula: C33 H35 N O6
• Calculated formula: C33 H35 N O6
• SMILES: O=C(c1ccccc1OC)[C@]12C[C@H](C(=O)c3c(OC)cccc3)C[C@](C1)(CN(C2)C)C(=O)c1c(OC)cccc1
• Title of publication: Facile one-pot synthesis of a 3-azabicyclo[3.3.1]nonane scaffold by a tandem Mannich reaction
• Authors of publication: Yi, Xiao; Tang, Hongxia; Chen, Jing; Xu, Xiuling; Ma, Yongmin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 3003
• a: 17.45405 ± 0.00014 Å
• b: 8.11896 ± 0.00007 Å
• c: 19.929 ± 0.00015 Å
• α: 90°
• β: 91.5647 ± 0.0007°
• γ: 90°
• Cell volume: 2823.06 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No