Information card for entry 1507803

Structure parameters

• Formula: C23 H16 Cl2 O6
• Calculated formula: C22 H14 O6
• SMILES: c1(ccc2C(=O)C(=O)C=Cc2c1c1c(ccc2C(=O)C(=O)C=Cc12)OC)OC
• Title of publication: Structural reassignment of a marine metabolite from a binaphthalenetetrol to a tetrabrominated diphenyl ether.
• Authors of publication: Podlesny, Erin E.; Kozlowski, Marisa C.
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 1125 - 1129
• a: 8.8157 ± 0.0003 Å
• b: 10.5756 ± 0.0003 Å
• c: 12.1409 ± 0.0004 Å
• α: 70.485 ± 0.001°
• β: 73.325 ± 0.001°
• γ: 86.945 ± 0.001°
• Cell volume: 1020.89 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No