Information card for entry 1556127

Structure parameters

• Common name: brkrm02
• Formula: C12 H12 O7
• Calculated formula: C12 H12 O7
• SMILES: Oc1c(=O)c(O)cc(c(c1C(=O)OC)C(=O)OC)C
• Title of publication: An oxidopyrylium cyclization/ring-opening route to polysubstituted α-hydroxytropolones.
• Authors of publication: Meck, Christine; Mohd, Noushad; Murelli, Ryan P.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5988 - 5991
• a: 7.8732 ± 0.0009 Å
• b: 7.9554 ± 0.0009 Å
• c: 9.7428 ± 0.0011 Å
• α: 91.356 ± 0.002°
• β: 108.391 ± 0.002°
• γ: 92.72 ± 0.002°
• Cell volume: 577.93 ± 0.11 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No