Information card for entry 2221306

Structure parameters

• Chemical name: 4-[(6-Chloro-2-pyridyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxaspiro[4.5]dec-\ 3-en-2-one
• Formula: C21 H18 Cl3 N O3
• Calculated formula: C21 H18 Cl3 N O3
• SMILES: Clc1ccc(C2=C(OCc3ccc(Cl)nc3)C3(OC2=O)CCCCC3)c(Cl)c1
• Title of publication: 4-[(6-Chloro-2-pyridyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxaspiro[4.5]dec-3-en-2-one
• Authors of publication: Xu, Liang-zhong; Huang, Jin; Su, Qun-qun; Guo, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o846
• a: 7.2457 ± 0.0014 Å
• b: 13.108 ± 0.003 Å
• c: 21.054 ± 0.004 Å
• α: 90°
• β: 95.77 ± 0.03°
• γ: 90°
• Cell volume: 1989.5 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes