Information card for entry 4109036

Structure parameters

• Formula: C20 H25 N O4
• Calculated formula: C20 H25 N O4
• SMILES: N1([C@@H]([C@H]2OC(=O)[C@H]([C@H]2C1)c1ccccc1)C(C)C)C(=O)OC(C)(C)C
• Title of publication: Butenolide Synthesis by Molybdenum-Mediated Hetero-Pauson-Khand Reaction of Alkynyl Aldehydes
• Authors of publication: Javier Adrio; Juan C. Carretero
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 778 - 779
• a: 6.325 ± 0.005 Å
• b: 6.363 ± 0.005 Å
• c: 11.963 ± 0.009 Å
• α: 99.621 ± 0.018°
• β: 97.89 ± 0.019°
• γ: 93.099 ± 0.017°
• Cell volume: 468.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.2676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No