Information card for entry 4103219

Structure parameters

• Formula: C19 H26 Br N O4
• Calculated formula: C19 H26 Br N O4
• SMILES: [Br-].O(C1C[C@H]2[N+]([C@@H](C1)[C@@H]1O[C@H]21)(C)CC)C(=O)[C@@H](c1ccccc1)CO
• Title of publication: The Thermosalient Phenomenon. "Jumping Crystals" and Crystal Chemistry of the Anticholinergic Agent Oxitropium Bromide
• Authors of publication: Željko Skoko; Sharona Zamir; Panče Naumov; Joel Bernstein
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14191 - 14202
• a: 7.4514 ± 0.0002 Å
• b: 11.2179 ± 0.0003 Å
• c: 22.8043 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1906.19 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0881
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No