Information card for entry 4038549

Structure parameters

• Formula: C13 H19 I O3
• Calculated formula: C13 H19 I O3
• Title of publication: Development of a Convergent Enantioselective Synthetic Route to (-)-Myrocin G.
• Authors of publication: Tomanik, Martin; Economou, Christos; Frischling, Madeline C.; Xue, Mengzhao; Marks, Victoria A.; Mercado, Brandon Q.; Herzon, Seth B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 14
• Pages of publication: 8952 - 8989
• a: 24.9006 ± 0.0017 Å
• b: 6.3095 ± 0.0004 Å
• c: 28.91 ± 0.002 Å
• α: 90°
• β: 110.855 ± 0.002°
• γ: 90°
• Cell volume: 4244.5 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No