Information card for entry 2217639

Structure parameters

• Common name: ecgonine hydrochloride
• Chemical name: (1R,2R,3S,5S,8S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylic acid chloride
• Formula: C9 H16 Cl N O3
• Calculated formula: C9 H16 Cl N O3
• SMILES: [Cl-].O=C(O)[C@@H]1[C@@H]2[NH+]([C@H](C[C@@H]1O)CC2)C
• Title of publication: The hydrochloride salt of <small>L</small>-ecgonine, a congener of cocaine
• Authors of publication: Wood, Matthew R.; Brettell, Thomas A.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o525 - o525
• a: 6.6962 ± 0.0004 Å
• b: 12.0519 ± 0.0008 Å
• c: 13.0632 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1054.23 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes