Information card for entry 1542889

Structure parameters

• Formula: C14 H18 O6
• Calculated formula: C14 H18 O6
• SMILES: O=C(O)/C(=C1\C(=C\C)\CC(C1)(C(=O)OC)C(=O)OC)C
• Title of publication: Highly Stereo- and Regioselective Hydrocarboxylation of Diynes with Carbon Dioxide.
• Authors of publication: Cao, Tao; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1510 - 1513
• a: 6.2663 ± 0.001 Å
• b: 14.1771 ± 0.0019 Å
• c: 16.226 ± 0.003 Å
• α: 90°
• β: 97.633 ± 0.004°
• γ: 90°
• Cell volume: 1428.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1064
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No