Information card for entry 4128257

Structure parameters

• Formula: C33 H29 I O3
• Calculated formula: C33 H29 I O3
• SMILES: Ic1ccc(cc1)C[C@@H]1C(=O)O[C@@H]([C@H]1[C@H](c1ccccc1)/C=C/c1ccccc1)c1ccc(OC)cc1.Ic1ccc(C[C@H]2C(=O)O[C@H]([C@@H]2[C@@H](c2ccccc2)/C=C/c2ccccc2)c2ccc(OC)cc2)cc1
• Title of publication: HFIP Solvent Enables Alcohols To Act as Alkylating Agents in Stereoselective Heterocyclization.
• Authors of publication: Zhu, Yuxiang; Colomer, Ignacio; Thompson, Amber L.; Donohoe, Timothy J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 16
• Pages of publication: 6489 - 6493
• a: 26.112 ± 0.0003 Å
• b: 7.1996 ± 0.0001 Å
• c: 29.268 ± 0.0003 Å
• α: 90°
• β: 94.2377 ± 0.001°
• γ: 90°
• Cell volume: 5487.22 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0369
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No