Information card for entry 1542890

Structure parameters

• Formula: C14 H18 O6
• Calculated formula: C14 H18 O6
• SMILES: OC(=O)/C(C)=C1/C(CC(C1)(C(=O)OC)C(=O)OC)=C/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: 7.9442 ± 0.0011 Å
• b: 9.3857 ± 0.0012 Å
• c: 10.6485 ± 0.0015 Å
• α: 68.342 ± 0.003°
• β: 77.473 ± 0.003°
• γ: 84.276 ± 0.003°
• Cell volume: 720.18 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No