Information card for entry 2242426

Structure parameters

• Common name: Naloxegol hydrogen oxalate
• Chemical name: (5α,6α)-6-[(2,5,8,11,14,17,20-Heptaoxadocosan-22-yl)oxy]-3,14-dihydroxy-17-\ (prop-2-en-1-yl)-4,5-epoxymorphinan-17-ium hydrogen oxalate
• Formula: C36 H55 N O15
• Calculated formula: C36 H55 N O15
• SMILES: O1[C@H]2[C@H](CC[C@]3([C@@H]4[NH+](CC[C@]23c2c1c(ccc2C4)O)CC=C)O)OCCOCCOCCOCCOCCOCCOCCOC.O=C([O-])C(=O)O
• Title of publication: Naloxegol hydrogen oxalate displaying an hydrogen-bonded layer structure
• Authors of publication: Gelbrich, Thomas; Langes, Christoph; Stefinovic, Marijan; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 474 - 477
• a: 10.3581 ± 0.0001 Å
• b: 13.4039 ± 0.0001 Å
• c: 26.1689 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3633.26 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes