Information card for entry 4109399

Structure parameters

• Formula: C14 H13 N O5
• Calculated formula: C14 H13 N O5
• SMILES: N(=C(\[C@]12C(=O)OC[C@H]1[C@H]2C(=O)OC)c1ccccc1)\O.N(=C(\[C@@]12C(=O)OC[C@@H]1[C@@H]2C(=O)OC)c1ccccc1)\O
• Title of publication: Synthesis of Cyclopropanes via Pd(II/IV)-Catalyzed Reactions of Enynes
• Authors of publication: Leilani L. Welbes; Thomas W. Lyons; Katie A. Cychosz; Melanie S. Sanford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5836 - 5837
• a: 5.8325 ± 0.0013 Å
• b: 11.574 ± 0.003 Å
• c: 19.466 ± 0.004 Å
• α: 90°
• β: 97.913 ± 0.003°
• γ: 90°
• Cell volume: 1301.5 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No