Information card for entry 4105621

Structure parameters

• Formula: C20 H18 O3
• Calculated formula: C20 H18 O3
• SMILES: Oc1c(cc(OC)c(c1OC)c1ccccc1)c1ccccc1
• Title of publication: Metabolites from the Induced Expression of Cryptic Single Operons Found in the Genome of Burkholderia pseudomallei
• Authors of publication: John B. Biggins; Xiaofei Liu; Zhiyang Feng; Sean F. Brady
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1638 - 1641
• a: 18.1916 ± 0.0015 Å
• b: 8.3327 ± 0.0007 Å
• c: 20.9582 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3177 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No