Information card for entry 4128952

Structure parameters

• Formula: C11 H8 Br I O3
• Calculated formula: C11 H8 Br I O3
• SMILES: IC1=C[C@H]2C(Br)=CC(=O)[C@]3(O)[C@H]2C(=O)C[C@H]13.IC1=C[C@@H]2C(Br)=CC(=O)[C@@]3(O)[C@@H]2C(=O)C[C@@H]13
• Title of publication: The Total Synthesis of Chalcitrin.
• Authors of publication: Yang, Ming; Yin, Fangjie; Fujino, Haruka; Snyder, Scott A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4515 - 4520
• a: 10.8432 ± 0.0007 Å
• b: 9.263 ± 0.0006 Å
• c: 11.9112 ± 0.0008 Å
• α: 90°
• β: 108.277 ± 0.002°
• γ: 90°
• Cell volume: 1136.01 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No