Information card for entry 4029328

Structure parameters

• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• SMILES: O=C1C(=C(CC1(O)c1ccccc1)C)C(C)C
• Title of publication: Gold-Catalyzed Oxidative Reactions of Propargylic Carbonates Involving 1,2-Carbonate Migration: Stereoselective Synthesis of Functionalized Alkenes.
• Authors of publication: Sun, Ning; Chen, Ming; Liu, Yuanhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 4055 - 4067
• a: 16.9949 ± 0.0018 Å
• b: 21.083 ± 0.002 Å
• c: 7.3381 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2629.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No