Information card for entry 4026461

Structure parameters

• Formula: C26 H32 F N O3
• Calculated formula: C26 H32 F N O3
• SMILES: Oc1c(cc(cc1)C)c1c([O-])c(cc(c1)F)c1c(O)ccc(c1)C.[NH+](CC)(CC)CC
• Title of publication: Elongation of Phenoxide C-O Bonds Due to Formation of Multifold Hydrogen Bonds: Statistical, Experimental, and Theoretical Studies
• Authors of publication: Naoto Hayashi; Kazuhito Sato; Yuka Sato; Masayuki Iwagami; Naoki Nishimura; Junro Yoshino; Hiroyuki Higuchi; Tohru Sato
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5747 - 5758
• a: 11.046 ± 0.004 Å
• b: 14.956 ± 0.004 Å
• c: 7.854 ± 0.002 Å
• α: 93.48 ± 0.02°
• β: 107.16 ± 0.02°
• γ: 109.77 ± 0.02°
• Cell volume: 1147.9 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No