Information card for entry 1503873

Structure parameters

• Formula: C11 H19 I N2 O3
• Calculated formula: C11 H19 I N2 O3
• SMILES: [I-].N(C1=C(OCC)C(=O)C1=O)CC[N+](C)(C)C
• Title of publication: Anion-π interactions in four-membered rings
• Authors of publication: Estarellas, Carolina; Rotger, M. Carmen; Capó, Magdalena; Quiñonero, David; Frontera, Antonio; Costa, Antoni; Deyà, Pere M.
• Journal of publication: Organic Letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1987 - 1990
• a: 7.382 ± 0.0013 Å
• b: 12.748 ± 0.002 Å
• c: 15.264 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0255
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No