Information card for entry 2233545

Structure parameters

• Chemical name: (<i>E</i>)-9-(4-Chlorostyryl)-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene- 1,8-dione
• Formula: C21 H19 Cl O3
• Calculated formula: C21 H19 Cl O3
• SMILES: Clc1ccc(cc1)/C=C/C1C2=C(OC3=C1C(=O)CCC3)CCCC2=O
• Title of publication: (<i>E</i>)-9-(4-Chlorostyryl)-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione
• Authors of publication: Lee, Jae Kyun; Pae, Ae Nim; Cho, Yong Seo; Cha, Joo Hwan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o501
• a: 5.6262 ± 0.0007 Å
• b: 16.273 ± 0.002 Å
• c: 18.57 ± 0.003 Å
• α: 90°
• β: 90.125 ± 0.004°
• γ: 90°
• Cell volume: 1700.2 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes