Information card for entry 4035191

Structure parameters

• Formula: C20 H27 Cl N2 O3
• Calculated formula: C20 H27 Cl N2 O3
• SMILES: [Cl-].O(C(=O)C(C)(C)C)[C@@H]1[C@H]2c3[nH]c4c(c3CC[NH+](CC1)C2)cccc4.O
• Title of publication: Regioselective and Stereoselective Reductive Aziridinium Ring Cleavage Leading to Azabicyclodecane Architecture: Enantioselective Synthesis of (+)-Subincanadine F.
• Authors of publication: Kalshetti, Manojkumar G.; Argade, Narshinha P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12164 - 12170
• a: 8.1049 ± 0.0013 Å
• b: 13.229 ± 0.003 Å
• c: 18.91 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2027.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No