Information card for entry 4023375

Structure parameters

• Formula: C36 H31 Br3 O8
• Calculated formula: C36 H31 Br3 O8
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@@H](CC(=O)OCC)[C@H]([C@@H](C2)OC(=O)c2ccc(Br)cc2)/C=C/[C@@H](CC#C)OC(=O)c2ccc(Br)cc2)cc1
• Title of publication: A Potential Route to Neuroprostanes and Isoprostanes: Preparation of the Four Enantiomerically Pure Diastereomers of 13-F~4t~-NeuroP
• Authors of publication: Douglass F. Taber; P. Ganapati Reddy; Kyle O. Arneson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3467 - 3474
• a: 73.38 ± 0.008 Å
• b: 5.931 ± 0.002 Å
• c: 7.879 ± 0.004 Å
• α: 90°
• β: 90 ± 0.04°
• γ: 90°
• Cell volume: 3429 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No