Information card for entry 1502213

Structure parameters

• Formula: C17 H25 N O7
• Calculated formula: C17 H25 N O7
• SMILES: N1(O[C@H](C(=O)OC)[C@H]2C[C@@H](O)[C@H](O)[C@H](OCc3ccccc3)[C@@H]12)C.O
• 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: 8.7316 ± 0.0008 Å
• b: 11.9598 ± 0.0011 Å
• c: 16.9623 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1771.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No