Information card for entry 2209286

Structure parameters

• Chemical name: 3-(4-Chlorobenzylidene)tetrahydrofuran-2-one
• Formula: C11 H9 Cl O2
• Calculated formula: C11 H9 Cl O2
• SMILES: Clc1ccc(cc1)/C=C1\CCOC1=O
• Title of publication: 3-(4-Chlorobenzylidene)tetrahydrofuran-2-one
• Authors of publication: Lan Mo; Wei Wang; Qiang Li; Xiao-Guang Jia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2158 - o2159
• a: 15.998 ± 0.004 Å
• b: 5.2993 ± 0.0014 Å
• c: 12.336 ± 0.003 Å
• α: 90°
• β: 111.215 ± 0.004°
• γ: 90°
• Cell volume: 974.9 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0923
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes