Information card for entry 4117981

Structure parameters

• Formula: C16 H27 I O2
• Calculated formula: C16 H27 I O2
• SMILES: IC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@]1(OC=O)C)(C)C)C
• Title of publication: Scalable, Divergent Synthesis of Meroterpenoids via "Borono-sclareolide"
• Authors of publication: Darryl D. Dixon; Jonathan W. Lockner; Qianghui Zhou; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8432 - 8435
• a: 9.7979 ± 0.0009 Å
• b: 5.9478 ± 0.0005 Å
• c: 13.9756 ± 0.0012 Å
• α: 90°
• β: 94.997 ± 0.001°
• γ: 90°
• Cell volume: 811.35 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0204
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No