Information card for entry 2242240

Structure parameters

• Chemical name: 2-[(4-Chlorophenyl)selanyl]-3,4-dihydro-2<i>H</i>-benzo[<i>h</i>]chromene-5,6-dione
• Formula: C19 H13 Cl O3 Se
• Calculated formula: C19 H13 Cl O3 Se
• SMILES: [Se](C1OC2=C(C(=O)C(=O)c3c2cccc3)CC1)c1ccc(Cl)cc1
• Title of publication: 2-[(4-Chlorophenyl)selanyl]-3,4-dihydro-2<i>H</i>-benzo[<i>h</i>]chromene-5,6-dione: crystal structure and Hirshfeld analysis
• Authors of publication: Zukerman-Schpector, Julio; Prado, Karinne E.; Name, Luccas L.; Cella, Rodrigo; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 918 - 924
• a: 7.3757 ± 0.0003 Å
• b: 13.7306 ± 0.0005 Å
• c: 16.4473 ± 0.0006 Å
• α: 90°
• β: 100.002 ± 0.001°
• γ: 90°
• Cell volume: 1640.35 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0303
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes