Information card for entry 7112967

Structure parameters

• Formula: C18 H25 I O4
• Calculated formula: C18 H25 I O4
• SMILES: Ic1c(OC(=O)C)c(cc(c1OC(=O)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and structural analysis of a novel iodinated cyclopentadienone via ring-contraction iodination and its application in synthesis of alkyne-functionalized cyclopentadienones.
• Authors of publication: Chen, Xue-Yi; Barnes, Charles; Bai, Xinyan; Sandreczki, T. C.; Peng, Zhonghua; Kadnikova, Ekaterina N.; Dias, J. R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 43
• Pages of publication: 8171 - 8173
• a: 25.726 ± 0.005 Å
• b: 9.711 ± 0.0017 Å
• c: 18.526 ± 0.003 Å
• α: 90°
• β: 125.523 ± 0.002°
• γ: 90°
• Cell volume: 3766.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No