Information card for entry 7245064

Structure parameters

• Chemical name: 7-Hydroxy-3-(4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)- 4H-chromen-4-one
• Formula: C21 H20 O4
• Calculated formula: C21 H20 O4
• Title of publication: Intermolecular interactions in the solid-state structures of isoflavones: the relationship between supramolecular structure, torsion angle, and macroscopic properties
• Authors of publication: Sperlich, Eric; Kelling, Alexandra; Kwesiga, George; Schmidt, Bernd
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 14.8274 ± 0.0004 Å
• b: 8.1697 ± 0.0001 Å
• c: 15.5656 ± 0.0004 Å
• α: 90°
• β: 114.139 ± 0.002°
• γ: 90°
• Cell volume: 1720.67 ± 0.07 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No