Information card for entry 2230373

Structure parameters

• Chemical name: 3-(2,4-Dichlorobenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
• Formula: C16 H14 Cl2 O4
• Calculated formula: C16 H14 Cl2 O4
• SMILES: Clc1c(C=C2C(=O)OC3(OC2=O)CCCCC3)ccc(Cl)c1
• Title of publication: 3-(2,4-Dichlorobenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
• Authors of publication: Zeng, Wu-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1362
• a: 7.2378 ± 0.0006 Å
• b: 7.6496 ± 0.0007 Å
• c: 14.8099 ± 0.0013 Å
• α: 100.569 ± 0.002°
• β: 100.87 ± 0.002°
• γ: 99.05 ± 0.001°
• Cell volume: 775.8 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes