Information card for entry 4025088

Structure parameters

• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: [C@]1([C@@H](C1)c1ccccc1)(C(=O)c1ccccc1)C(=O)OC.[C@@]1([C@H](C1)c1ccccc1)(C(=O)c1ccccc1)C(=O)OC
• Title of publication: trans-Directing Ability of the Amide Group: Enabling the Enantiocontrol in the Synthesis of 1,1-Dicarboxy Cyclopropanes. Reaction Development, Scope, and Synthetic Applications
• Authors of publication: David Marcoux; Sébastien R. Goudreau; André B. Charette
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8939 - 8955
• a: 14.195 ± 0.0002 Å
• b: 5.9546 ± 0.0001 Å
• c: 17.0522 ± 0.0003 Å
• α: 90°
• β: 95.036 ± 0.001°
• γ: 90°
• Cell volume: 1435.78 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No