Information card for entry 2221456

Structure parameters

• Chemical name: 4-Benzyloxy-3-(2,4-dichlorophenyl)-1-oxaspiro[4.5]dec-3-en-2-one
• Formula: C22 H20 Cl2 O3
• Calculated formula: C22 H20 Cl2 O3
• SMILES: Clc1c(C2=C(OCc3ccccc3)C3(OC2=O)CCCCC3)ccc(Cl)c1
• Title of publication: 4-Benzyloxy-3-(2,4-dichlorophenyl)-1-oxaspiro[4.5]dec-3-en-2-one
• Authors of publication: Xu, Liang-zhong; Su, Qun-qun; Huang, Jin; Sun, Shan-qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o845
• a: 7.2624 ± 0.0015 Å
• b: 12.117 ± 0.002 Å
• c: 12.679 ± 0.003 Å
• α: 63.3 ± 0.02°
• β: 87.67 ± 0.03°
• γ: 73.32 ± 0.01°
• Cell volume: 949.7 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes