Information card for entry 4511980

Structure parameters

• Formula: C18 H16 O6
• Calculated formula: C18 H16 O6
• SMILES: O1C(=O)[C@]2(C(=O)OC)CC=C(C(=O)OC)[C@@H]2C=C1c1ccccc1.O=C1OC(=C[C@H]2[C@]1(C(=O)OC)CC=C2C(=O)OC)c1ccccc1
• Title of publication: Phosphine-Catalyzed Annulation Reactions of 2-Butynoate and α-Keto Esters: Synthesis of Cyclopentene Derivatives
• Authors of publication: Mbofana, Curren T.; Miller, Scott J.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3671
• a: 10.209 ± 0.0002 Å
• b: 11.5382 ± 0.0002 Å
• c: 15.259 ± 0.0011 Å
• α: 72.37 ± 0.005°
• β: 89.09 ± 0.006°
• γ: 66.272 ± 0.005°
• Cell volume: 1556.57 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No