Information card for entry 4114365

Structure parameters

• Formula: C16 H17 I O4
• Calculated formula: C16 H17 I O4
• SMILES: I/C=C/C(C/C=C/c1ccccc1)(C(=O)OC)C(=O)OC
• Title of publication: An X-(X = I, Br)-Triggered Ring-Opening Coupling Reaction of Cyclopropenes with Organic Halides
• Authors of publication: Shengming Ma; Junliang Zhang; Yangjun Cai; Lianghua Lu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13954 - 13955
• a: 17.5719 ± 0.0016 Å
• b: 8.3749 ± 0.0007 Å
• c: 23.26 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3423 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No