Information card for entry 4026462

Structure parameters

• Formula: C26 H33 N O3
• Calculated formula: C26 H33 N O3
• SMILES: Oc1c(cc(cc1)C)c1c([O-])c(ccc1)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: 11.066 ± 0.004 Å
• b: 14.562 ± 0.005 Å
• c: 7.933 ± 0.002 Å
• α: 97.26 ± 0.02°
• β: 106.81 ± 0.02°
• γ: 109.31 ± 0.03°
• Cell volume: 1119.5 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No