Information card for entry 4026706

Structure parameters

• Formula: C18 H17 I O3
• Calculated formula: C18 H17 I O3
• SMILES: IC(=C(OC(=O)C)/c1ccc(OC)cc1)/c1ccc(cc1)C
• Title of publication: Regio- and Stereoselective Multisubstituted Enol Ester Synthesis
• Authors of publication: Noriko Okamoto; Yoshihisa Miwa; Hideki Minami; Kei Takeda; Reiko Yanada
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9133 - 9138
• a: 5.967 ± 0.005 Å
• b: 14.634 ± 0.016 Å
• c: 19.764 ± 0.018 Å
• α: 90°
• β: 98.93 ± 0.03°
• γ: 90°
• Cell volume: 1705 ± 3 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.963
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No