Information card for entry 4034525

Structure parameters

• Formula: C14 H17 I O3
• Calculated formula: C14 H17 I O3
• SMILES: I/C(=C(\Oc1ccccc1)C(C(=O)OC)(C)C)C
• Title of publication: Regio- and Stereoselective Carboindation of Internal Alkynyl Ethers with Organosilicon or -stannane Nucleophiles.
• Authors of publication: Kang, Kyoungmin; Nishimoto, Yoshihiro; Yasuda, Makoto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13345 - 13363
• a: 8.4308 ± 0.0009 Å
• b: 8.9813 ± 0.0007 Å
• c: 10.4867 ± 0.0011 Å
• α: 77.69 ± 0.008°
• β: 66.808 ± 0.01°
• γ: 83.175 ± 0.008°
• Cell volume: 712.56 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No