Information card for entry 4518551

Structure parameters

• Common name: -Epicatechin
• Chemical name: (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• Formula: C38 H42 N4 O21
• Calculated formula: C38 H42 N4 O21
• Title of publication: Synthesis and Characterization of a (−)-Epicatechin and Barbituric Acid Cocrystal: Single-Crystal X-ray Diffraction and Vibrational Spectroscopic Studies
• Authors of publication: Budziak-Wieczorek, Iwona; Maciołek, Urszula
• Journal of publication: ACS Omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 8199 - 8209
• a: 7.3043 ± 0.0005 Å
• b: 11.8154 ± 0.0008 Å
• c: 12.0064 ± 0.0006 Å
• α: 67.444 ± 0.006°
• β: 87.953 ± 0.005°
• γ: 88.503 ± 0.005°
• Cell volume: 956.23 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No