Information card for entry 4109400

Structure parameters

• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: N(=C(\c1ccccc1)[C@]12C(=O)OC[C@H]1[C@H]2C)/O.N(=C(\c1ccccc1)[C@@]12C(=O)OC[C@@H]1[C@@H]2C)/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: 9.1687 ± 0.0015 Å
• b: 11.3315 ± 0.0019 Å
• c: 11.5459 ± 0.0019 Å
• α: 90°
• β: 102.627 ± 0.002°
• γ: 90°
• Cell volume: 1170.5 ± 0.3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0734
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No