Information card for entry 2243328

Structure parameters

• Chemical name: 3,4-Dihydro-2<i>H</i>-anthra[1,2-<i>b</i>][1,4]dioxepine-8,13-dione
• Formula: C17 H12 O4
• Calculated formula: C17 H12 O4
• SMILES: O=C1c2c(C(=O)c3ccc4OCCCOc4c13)cccc2
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2<i>H</i>-anthra[1,2-<i>b</i>][1,4]dioxepine-8,13-dione
• Authors of publication: Zazouli, Sofia; Chigr, Mohammed; Jouaiti, Ahmed; Kyritsakas, Nathalie; Ketatni, El Mostafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 576 - 580
• a: 4.2951 ± 0.0002 Å
• b: 16.7714 ± 0.0009 Å
• c: 18.0537 ± 0.0011 Å
• α: 90°
• β: 95.941 ± 0.002°
• γ: 90°
• Cell volume: 1293.51 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes