Information card for entry 4027042

Structure parameters

• Formula: C15 H21 N O5
• Calculated formula: C15 H17 N O3
• SMILES: [C@@H]12[C@@H]([C@]3(CC[C@@H](C1)N3O2)c1ccccc1)C(=O)OC
• Title of publication: Enantioselective Synthesis of Cocaine C-1 Analogues using Sulfinimines (N-Sulfinyl Imines)
• Authors of publication: Franklin A. Davis; Narendra V. Gaddiraju; Naresh Theddu; Joshua R. Hummel; Sandeep K. Kondaveeti; Michael J. Zdilla
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2345 - 2359
• a: 11.2502 ± 0.0011 Å
• b: 22.633 ± 0.002 Å
• c: 5.7548 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1465.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No