Information card for entry 1554430

Structure parameters

• Formula: C30 H26 Cl3 N O3
• Calculated formula: C30 H26 Cl3 N O3
• SMILES: C1[C@]2(C[C@@](CN1C)(C[C@@H](C2)C(=O)c1ccc(cc1)Cl)C(=O)c1ccc(cc1)Cl)C(=O)c1ccc(cc1)Cl
• 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: 11.083 ± 0.007 Å
• b: 21.629 ± 0.013 Å
• c: 12.241 ± 0.007 Å
• α: 90°
• β: 116.92°
• γ: 90°
• Cell volume: 2616 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1545
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2507
• Weighted residual factors for all reflections included in the refinement: 0.2824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No