Information card for entry 4026216

Structure parameters

• Formula: C13 H19 Br N2 O3
• Calculated formula: C13 H19 Br N2 O3
• SMILES: BrC1=NO[C@@H]2[C@H]1[C@@H]1N([C@H](C2)CC1)C(=O)OC(C)(C)C
• Title of publication: Total Synthesis of (-)-Cocaine and (-)-Ferruginine
• Authors of publication: Guolin Cheng; Xinyan Wang; Rui Zhu; Changwei Shao; Jimin Xu; Yuefei Hu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2694 - 2700
• a: 6.0781 ± 0.0019 Å
• b: 12.324 ± 0.004 Å
• c: 19.719 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1477.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0503
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No