Information card for entry 2204442

Structure parameters

• Chemical name: 3-(Isobutyryloxy)propanaminium bromide
• Formula: C10 H22 Br N O2
• Calculated formula: C10 H22 Br N O2
• SMILES: [Br-].O=C(OCCC[N+](C)(C)C)C(C)C
• Title of publication: 3-(Isobutyryloxy)propanaminium bromide
• Authors of publication: Flörke, Ulrich; Röder, Thorsten; Kramer, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2007 - o2008
• a: 16.7315 ± 0.0014 Å
• b: 7.037 ± 0.0006 Å
• c: 11.708 ± 0.001 Å
• α: 90°
• β: 107.979 ± 0.002°
• γ: 90°
• Cell volume: 1311.18 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes