Information card for entry 2220856

Structure parameters

• Chemical name: 4-Butoxy-3-(2,4-dichlorophenyl)-1-oxaspiro[4.5]dec-3-en-2-one
• Formula: C19 H22 Cl2 O3
• Calculated formula: C19 H22 Cl2 O3
• SMILES: Clc1c(C2=C(OCCCC)C3(OC2=O)CCCCC3)ccc(Cl)c1
• Title of publication: 4-Butoxy-3-(2,4-dichlorophenyl)-1-oxaspiro[4.5]dec-3-en-2-one
• Authors of publication: Xu, Liang-zhong; Sun, Shan-qi; Guo, Wei; Su, Qun-qun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o302
• a: 15.177 ± 0.003 Å
• b: 13.735 ± 0.003 Å
• c: 17.497 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3647.4 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes