Information card for entry 4115184

Structure parameters

• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: O(c1cccc2O[C@H]([C@@](c12)(C)C#N)C)C(=O)C
• Title of publication: DYKAT of Baylis-Hillman Adducts: Concise Total Synthesis of Furaquinocin E
• Authors of publication: Barry M. Trost; Oliver R. Thiel; Hon-Chung Tsui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11616 - 11617
• a: 6.8502 ± 0.0003 Å
• b: 12.676 ± 0.004 Å
• c: 14.0451 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1219.6 ± 0.4 ų
• Cell temperature: 273.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No