Information card for entry 4127167

Structure parameters

• Formula: C12 H11 I O2
• Calculated formula: C12 H11 I O2
• SMILES: I[C@H]1[C@@H]2OC(=O)[C@](C1)(C2)c1ccccc1
• Title of publication: Biomimetic Desymmetrization of a Carboxylic Acid
• Authors of publication: Knowe, Matthew T.; Danneman, Michael W.; Sun, Sarah; Pink, Maren; Johnston, Jeffrey N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 12.2856 ± 0.0008 Å
• b: 6.1896 ± 0.0004 Å
• c: 15.4428 ± 0.0011 Å
• α: 90°
• β: 103.702 ± 0.004°
• γ: 90°
• Cell volume: 1140.9 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0201
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No