Information card for entry 7112966

Structure parameters

• Formula: C13 H19 I O
• Calculated formula: C13 H19 I O
• 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: 18.0985 ± 0.0017 Å
• b: 8.0587 ± 0.0007 Å
• c: 9.1236 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1330.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0156
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No