Information card for entry 2015803

Structure parameters

• Common name: gold(III) tetrachloride salt of L-cocaine complex
• Chemical name: (1R,2R,3S,5S,8S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate tetrachlorogold(III)
• Formula: C17 H22 Au Cl4 N O4
• Calculated formula: C17 H22 Au Cl4 N O4
• SMILES: [Au](Cl)(Cl)(Cl)[Cl-].O=C(O[C@@H]1[C@@H]([C@@H]2[NH+]([C@H](C1)CC2)C)C(=O)OC)c1ccccc1
• Title of publication: The gold(III) tetrachloride salt of <small>L</small>-cocaine
• Authors of publication: Wood, Matthew R.; Brettell, Thomas A.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m33 - m35
• a: 7.7358 ± 0.0003 Å
• b: 9.4543 ± 0.0005 Å
• c: 29.9093 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2187.46 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.029
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes