Information card for entry 7216925

Structure parameters

• Formula: C14 H26 I N O
• Calculated formula: C14 H26 I N O
• SMILES: [I-].C12(C[C@@]3(C[N+](C[C@@](C3)(C2)C)(C1=C)C)C)C.O
• Title of publication: Synthesis, structure and reactions of the most twisted amide
• Authors of publication: Kirby, Anthony J.; Komarov, Igor V.; Feeder, Neil
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 4
• Pages of publication: 522
• a: 12.13 ± 0.011 Å
• b: 8.81 ± 0.007 Å
• c: 14.747 ± 0.012 Å
• α: 90°
• β: 101.76 ± 0.07°
• γ: 90°
• Cell volume: 1543 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections: 0.1572
• Weighted residual factors for significantly intense reflections: 0.1473
• Goodness-of-fit parameter for all reflections: 1.293
• Goodness-of-fit parameter for significantly intense reflections: 1.312
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No