Information card for entry 4103220

Structure parameters

• Formula: C19 H26 Br N O4
• Calculated formula: C19 H26 Br N O4
• SMILES: [Br-].[N+]1([C@H]2CC(C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@H](c1ccccc1)CO)(CC)C
• 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: 7.3927 ± 0.0002 Å
• b: 10.1512 ± 0.0004 Å
• c: 24.6291 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1848.29 ± 0.11 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: 0.0517
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No