Information card for entry 4024658

Structure parameters

• Formula: C12 H17 I O4
• Calculated formula: C12 H17 I O4
• SMILES: I\C=C1C(CCCCC\1)(C(=O)OC)C(=O)OC
• Title of publication: An X-(X = I, Br)-Triggered Ring-Opening Cyclization of Cyclopropenyl-Substituted Alkyl Halides or Mesylates: An Efficient and Highly Regio- and Stereoselective Approach to (E)-Haloalkylidene 4-7-Membered Cyclic Compounds
• Authors of publication: Jie Chen; Shengming Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5595 - 5598
• a: 8.2163 ± 0.0009 Å
• b: 13.1526 ± 0.0015 Å
• c: 12.5835 ± 0.0014 Å
• α: 90°
• β: 95.994 ± 0.002°
• γ: 90°
• Cell volume: 1352.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.046
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No