Information card for entry 1529213

Structure parameters

• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O1[C@H](c2ccccc2)CCOC(=CC1=O)c1ccccc1
• Title of publication: Gold-catalyzed formal [4π + 2π]-cycloadditions of propiolate derivatives with unactivated nitriles
• Authors of publication: Karad, Somnath Narayan; Chung, Wei-Kang; Liu, Rai-Shung
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5964
• a: 7.946 ± 0.0007 Å
• b: 9.4371 ± 0.0009 Å
• c: 9.6309 ± 0.001 Å
• α: 90°
• β: 100.506 ± 0.003°
• γ: 90°
• Cell volume: 710.09 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No