Information card for entry 7150132

Structure parameters

• Formula: C11 H15 N O2
• Calculated formula: C11 H15 N O2
• SMILES: O=C(NC(C)(C)C)c1c(O)cccc1
• 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: 14.266 ± 0.006 Å
• b: 12.599 ± 0.004 Å
• c: 19.587 ± 0.004 Å
• α: 90°
• β: 100.86 ± 0.02°
• γ: 90°
• Cell volume: 3457 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1816
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No