Information card for entry 7245065

Structure parameters

• Chemical name: 3-(3-allyl-4-methoxyphenyl)-7-(methoxymethoxy)-4H-chromen-4-one
• Formula: C21 H20 O5
• Calculated formula: C21 H20 O5
• SMILES: O(c1ccc2c(OC=C(C2=O)c2ccc(OC)c(c2)CC=C)c1)COC
• 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: 17.9139 ± 0.0002 Å
• b: 14.6001 ± 0.0004 Å
• c: 6.6911 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1750.02 ± 0.19 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No