Information card for entry 4030290

Structure parameters

• Formula: C19 H16 O5
• Calculated formula: C19 H16 O5
• SMILES: O1c2ccccc2[C@H](CC1=O)[C@H]1c2c(OC(=O)C1)cc(OC)cc2.O1c2ccccc2[C@@H](CC1=O)[C@@H]1c2c(OC(=O)C1)cc(OC)cc2
• Title of publication: Electroreductive Dimerization of Coumarin and Coumarin Analogues at Carbon Cathodes.
• Authors of publication: Pasciak, Erick M.; Rittichier, Jonathan T.; Chen, Chun-Hsing; Mubarak, Mohammad S.; VanNieuwenhze, Michael S.; Peters, Dennis G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 274
• a: 6.6262 ± 0.0011 Å
• b: 7.6055 ± 0.0016 Å
• c: 16.197 ± 0.002 Å
• α: 84.686 ± 0.01°
• β: 81.539 ± 0.01°
• γ: 65.692 ± 0.008°
• Cell volume: 735.3 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1294
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections: 0.2806
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No