Information card for entry 2201272

Structure parameters

• Formula: C22 H27 N3 O5
• Calculated formula: C22 H27 N3 O5
• SMILES: [NH+]1(C)CC[C@@]2(C)c3cc(ccc3N([C@@H]12)C)OC(=O)NC.c1(C(=O)[O-])c(O)cccc1
• Title of publication: 2-Hydroxybenzoic acid salt of physostigmine
• Authors of publication: Flippen-Anderson, Judith L.; Deschamps, Jeffrey R; Brossi, Arnold; Greig, Nigel H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o853 - o855
• a: 9.97 ± 0.003 Å
• b: 10.945 ± 0.003 Å
• c: 19.874 ± 0.003 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 2168.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes