Information card for entry 2021979

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-3,4-dihydro-2<i>H</i>-1-benzopyran-4-one
• Formula: C15 H11 Cl O2
• Calculated formula: C15 H11 Cl O2
• SMILES: Clc1ccc(C2Oc3c(C(=O)C2)cccc3)cc1
• 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: 6.476 ± 0.0002 Å
• b: 16.2902 ± 0.0004 Å
• c: 11.6755 ± 0.0004 Å
• α: 90°
• β: 97.953 ± 0.003°
• γ: 90°
• Cell volume: 1219.86 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0285
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes