Information card for entry 4037268

Structure parameters

• Formula: C15 H12 O6
• Calculated formula: C15 H12 O6
• SMILES: O1C(=O)CCc2c1c1CCC(=O)Oc1c1CCC(=O)Oc21
• Title of publication: Selective and Sequential Aminolysis of Benzotrifuranone: Synergism of Electronic Effects and Ring Strain Gradient.
• Authors of publication: Baker, Matthew B.; Ferreira, Renan B.; Tasseroul, Jonathan; Lampkins, Andrew J.; Al Abbas, Alexandre; Abboud, Khalil A.; Castellano, Ronald K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9279 - 9288
• a: 4.9412 ± 0.0011 Å
• b: 25.169 ± 0.006 Å
• c: 10.106 ± 0.003 Å
• α: 90°
• β: 96.543 ± 0.011°
• γ: 90°
• Cell volume: 1248.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No