Information card for entry 7150135

Structure parameters

• Formula: C20 H35 N3 O3
• Calculated formula: C20 H35 N3 O3
• 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: 13.2912 ± 0.0006 Å
• b: 13.0775 ± 0.0005 Å
• c: 12.1094 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2104.8 ± 0.15 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No