Information card for entry 2200240

Structure parameters

• Common name: doxylamine hydrogensuccinate
• Chemical name: Dimethylammoniumethoxy(methyl)benzylpyridine hydrogensuccinate
• Formula: C21 H28 N2 O5
• Calculated formula: C21 H28 N2 O5
• SMILES: O(C(c1ncccc1)(c1ccccc1)C)CC[NH+](C)C.[O-]C(=O)CCC(=O)O
• Title of publication: Doxylamine hydrogen succinate
• Authors of publication: Parvez, Masood; Dalrymple, Sean; Cote, Adrien
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o163 - o165
• a: 8.901 ± 0.003 Å
• b: 21.075 ± 0.004 Å
• c: 22.721 ± 0.005 Å
• α: 90°
• β: 97.22 ± 0.02°
• γ: 90°
• Cell volume: 4228.4 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.284
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes