Information card for entry 4107856

Structure parameters

• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: O[C@]12C(=CC[C@]1(CC2)C)C(=O)c1ccc(OC)cc1.O[C@@]12C(=CC[C@@]1(CC2)C)C(=O)c1ccc(OC)cc1
• Title of publication: Au(I)-Catalyzed Efficient Synthesis of Functionalized Bicyclo[3.2.0]heptanes
• Authors of publication: Guotao Li; Xiaogen Huang; Liming Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6944 - 6945
• a: 13.7982 ± 0.0003 Å
• b: 9.9351 ± 0.0002 Å
• c: 10.1855 ± 0.0002 Å
• α: 90°
• β: 92.855 ± 0.001°
• γ: 90°
• Cell volume: 1394.56 ± 0.05 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No