Information card for entry 4116466

Structure parameters

• Formula: C11 H11 Br O6
• Calculated formula: C11 H11 Br O6
• SMILES: c1(c(c(=O)cc(C(=O)OCC)o1)Br)C(=O)OCC
• Title of publication: Poppy Acid: Synthesis and Crystal Chemistry
• Authors of publication: Scott Lovell; Paramjeet Subramony; Bart Kahr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 7020 - 7025
• a: 10.2025 ± 0.0002 Å
• b: 6.7648 ± 0.0002 Å
• c: 18.0353 ± 0.0006 Å
• α: 90°
• β: 102.846 ± 0.002°
• γ: 90°
• Cell volume: 1213.6 ± 0.06 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No