Information card for entry 4102463

Structure parameters

• Formula: C13 H19 I O3
• Calculated formula: C13 H19 I O3
• SMILES: C(=C=C1[C@](C[C@H](CC1(C)C)OC(=O)C)(C)O)I
• Title of publication: Stereoretentive Suzuki-Miyaura Coupling of Haloallenes Enables Fully Stereocontrolled Access to (-)-Peridinin
• Authors of publication: Eric M. Woerly; Alan H. Cherney; Erin K. Davis; Martin D. Burke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 6941 - 6943
• a: 8.0323 ± 0.0004 Å
• b: 12.7196 ± 0.0006 Å
• c: 15.1008 ± 0.0007 Å
• α: 90°
• β: 90.019 ± 0.003°
• γ: 90°
• Cell volume: 1542.81 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No