Information card for entry 7150134

Structure parameters

• Formula: C16 H24 N2 O3
• Calculated formula: C16 H24 N2 O3
• SMILES: O=C(NC(C)(C)C)c1c(O)c(C(=O)NC(C)(C)C)ccc1
• Title of publication: Contribution of the intramolecular hydrogen bond to the shift of the pKa value and the oxidation potential of phenols and phenolate anions.
• Authors of publication: Kanamori, Daisuke; Furukawa, Atsushi; Okamura, Taka-aki; Yamamoto, Hitoshi; Ueyama, Norikazu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1453 - 1459
• a: 12.233 ± 0.004 Å
• b: 13.207 ± 0.004 Å
• c: 11.841 ± 0.004 Å
• α: 105.46 ± 0.02°
• β: 109.07 ± 0.03°
• γ: 90.81 ± 0.03°
• Cell volume: 1731.8 ± 1.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 293 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: 0.1885
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No