Information card for entry 4128951

Structure parameters

• Formula: C12 H15 I O3
• Calculated formula: C12 H15 I O3
• SMILES: IC1=C[C@H]2[C@H]3[C@H](O)C[C@@H]1[C@@]3(O)C(=CC2)OC.IC1=C[C@@H]2[C@@H]3[C@@H](O)C[C@H]1[C@]3(O)C(=CC2)OC
• 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: 8.4354 ± 0.0005 Å
• b: 9.8508 ± 0.0005 Å
• c: 14.8019 ± 0.0008 Å
• α: 90°
• β: 99.955 ± 0.002°
• γ: 90°
• Cell volume: 1211.45 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.032
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No