Information card for entry 2021978

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-6-methyl-3,4-dihydro-2<i>H</i>-1-benzopyran-4-one
• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• Title of publication: Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors
• Authors of publication: Małecka, Magdalena; Checińska, Lilianna; Kusz, Joachim; Biernacka, Marta; Kupcewicz, Bogumiła
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 16.7561 ± 0.0003 Å
• b: 8.0448 ± 0.0001 Å
• c: 21.3319 ± 0.0004 Å
• α: 90°
• β: 110.138 ± 0.002°
• γ: 90°
• Cell volume: 2699.74 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0507
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes