Information card for entry 7119175

Structure parameters

• Formula: C19 H18 O4
• Calculated formula: C19 H18 O4
• SMILES: O1[C@H]([C@H](OC(=O)C=C1c1ccc(OC)cc1)c1ccccc1)C.O1[C@@H]([C@@H](OC(=O)C=C1c1ccc(OC)cc1)c1ccccc1)C
• Title of publication: Gold-catalyzed [4+3] and [4+4]-annulation reactions of t-butyl propiolate derivatives with epoxides and oxetanes for the construction of 1,4-dioxepane and 1,5-dioxocane cores
• Authors of publication: Rajkumar Lalji Sahani; Rai-Shung Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7482
• a: 5.7294 ± 0.0005 Å
• b: 16.4971 ± 0.0016 Å
• c: 16.9275 ± 0.0016 Å
• α: 90°
• β: 96.391 ± 0.002°
• γ: 90°
• Cell volume: 1590 ± 0.3 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No