Information card for entry 2200750

Structure parameters

• Formula: C15 H31 I N2 O
• Calculated formula: C15 H31 I N2 O
• SMILES: [I-].N1(C(C)(C)C)CC(O)C[NH+](C(C)(C)C)CC(=C)C1
• Title of publication: 1,5-Di-<i>tert</i>-butyl-3-hydroxy-7-methylene-1-azonia-5-azacyclooctane iodide
• Authors of publication: Flippen-Anderson, Judith L.; Axenrod, Theodore; Qi, Lida; Gilardi, Richard D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1147 - o1148
• a: 26.8737 ± 0.001 Å
• b: 14.6191 ± 0.0006 Å
• c: 10.1557 ± 0.0004 Å
• α: 90°
• β: 110.323 ± 0.001°
• γ: 90°
• Cell volume: 3741.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes