Information card for entry 4026460

Structure parameters

• Formula: C28 H35 N O5
• Calculated formula: C28 H20 N O5
• SMILES: Oc1c(cc(cc1)C)c1c([O-])c(cc(c1)C(=O)OC)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: 13.307 ± 0.007 Å
• b: 14.665 ± 0.009 Å
• c: 7.756 ± 0.003 Å
• α: 101.96 ± 0.05°
• β: 104.7 ± 0.04°
• γ: 64.61 ± 0.04°
• Cell volume: 1314.2 ± 1.3 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: 0.1435
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No