Information card for entry 7157212

Structure parameters

• Formula: C54 H66 Br2 N2 O25
• Calculated formula: C54 H66 Br2 N2 O25
• Title of publication: Electronic effects in tautomeric equilibria: The case of chiral imines from D-glucamine and 2-hydroxyacetophenones
• Authors of publication: Matamoros, Esther; Cintas, Pedro; Light, Mark; Palacios, Juan C.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2019
• a: 10.06056 ± 0.00013 Å
• b: 8.66685 ± 0.0001 Å
• c: 33.764 ± 0.0004 Å
• α: 90°
• β: 90.1091 ± 0.0012°
• γ: 90°
• Cell volume: 2943.99 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No