Information card for entry 1559472

Structure parameters

• Formula: C19 H16 O6
• Calculated formula: C19 H16 O6
• Title of publication: Single Crystal X-Ray Structure for the Disordered Two Independent Molecules of Novel Isoflavone: Synthesis, Hirshfeld Surface Analysis, Inhibition and Docking Studies on IKKβ of 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6,7-dimethoxy-4H-chromen-4-one
• Authors of publication: Shin, Soon Young; Lee, Young Han; Lim, Yoongho; Lee, Ha Jin; Lee, Ji Hye; Yoo, Miri; Ahn, Seunghyun; Koh, Dongsoo
• Journal of publication: Crystals
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 911
• a: 12.0654 ± 0.0005 Å
• b: 11.0666 ± 0.0005 Å
• c: 23.955 ± 0.0011 Å
• α: 90°
• β: 101.376 ± 0.0016°
• γ: 90°
• Cell volume: 3135.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No