Information card for entry 7153864

Structure parameters

• Formula: C19 H12 O6
• Calculated formula: C19 H12 O6
• SMILES: C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• Title of publication: Synthesis, antibacterial activities, and theoretical studies of dicoumarols.
• Authors of publication: Li, Jing; Hou, Zheng; Chen, Guang-Hui; Li, Fen; Zhou, Ying; Xue, Xiao-Yan; Li, Zhou-Peng; Jia, Min; Zhang, Zi-Dan; Li, Ming-Kai; Luo, Xiao-Xing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 5528 - 5535
• a: 8.403 ± 0.006 Å
• b: 15.083 ± 0.01 Å
• c: 11.686 ± 0.008 Å
• α: 90°
• β: 98.565 ± 0.006°
• γ: 90°
• Cell volume: 1464.6 ± 1.7 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: 0.0506
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No