Information card for entry 7245066

Structure parameters

• Chemical name: 3-(3-allyl-4-methoxyphenyl)-7-hydroxy-4H-chromen-4-one
• Formula: C19 H16 O4
• Calculated formula: C19 H16 O4
• SMILES: Oc1ccc2c(OC=C(C2=O)c2ccc(OC)c(c2)CC=C)c1
• 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: 8.0184 ± 0.0016 Å
• b: 8.4831 ± 0.0017 Å
• c: 11.867 ± 0.002 Å
• α: 104.02 ± 0.03°
• β: 94.03 ± 0.03°
• γ: 101.24 ± 0.03°
• Cell volume: 762.3 ± 0.3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No