Information card for entry 1502214

Structure parameters

• Formula: C21 H27 N O7
• Calculated formula: C21 H27 N O7
• SMILES: N1(O[C@H]([C@@H]2C[C@H](OC(=O)c3ccccc3)[C@H]3OC(O[C@H]3[C@H]12)(C)C)C(=O)OCC)C
• Title of publication: Facile and enantiospecific syntheses of (6S,7R)-6-chloro-7-benzyloxy-, (7S)-halo-, and (7S)-hydroxy-cocaine and natural (-)-cocaine from D-(-)-ribose.
• Authors of publication: Shing, Tony K. M.; So, King H.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 2916 - 2919
• a: 8.7187 ± 0.0002 Å
• b: 10.0275 ± 0.0002 Å
• c: 12.7718 ± 0.0003 Å
• α: 90°
• β: 103.938 ± 0.002°
• γ: 90°
• Cell volume: 1083.72 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No