Information card for entry 7114712

Structure parameters

• Formula: C16 H22 F N O
• Calculated formula: C16 H22 F N O
• SMILES: F[C@H](C[C@H](C#N)c1ccc(O)cc1)CCCCCC
• Title of publication: A novel intramolecular through-space interaction between F and CN: a strategy for the conformational control of an acyclic systemElectronic supplementary information (ESI) available: experimental procedure for the syntheses of syn- and anti-1 and 2, spectroscopic data for all compounds, a procedure for the stereoselective protonation of 2, full crystallographic data of syn- and anti-1 and anti-2. See http://www.rsc.org/suppdata/cc/b1/b107213g/
• Authors of publication: Nishide, Kiyoharu; Hagimoto, Yuri; Hasegawa, Hiroaki; Shiro, Motoo; Node, Manabu
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 2394
• a: 7.509 ± 0.001 Å
• b: 35.774 ± 0.004 Å
• c: 5.596 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1503.2 ± 0.4 ų
• Cell temperature: 143.2 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 significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No