Information card for entry 1504131

Structure parameters

• Formula: C12 H6 O6
• Calculated formula: C12 H6 O6
• SMILES: O1C(=O)Cc2c1c1CC(=O)Oc1c1CC(=O)Oc21
• Title of publication: Benzotrifuranone: synthesis, structure, and access to polycyclic heteroaromatics.
• Authors of publication: Li, Yan; Lampkins, Andrew J.; Baker, Matthew B.; Sumpter, Bobby G.; Huang, Jingsong; Abboud, Khalil A.; Castellano, Ronald K.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4314 - 4317
• a: 10.4174 ± 0.0009 Å
• b: 37.939 ± 0.004 Å
• c: 10.277 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4061.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No