Information card for entry 4037269

Structure parameters

• Formula: C22 H21 N O6
• Calculated formula: C22 H21 N O6
• SMILES: O1C(=O)CCc2c1c1CCC(=O)Oc1c(CCC(=O)NCc1ccccc1)c2O
• 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: 8.0547 ± 0.0002 Å
• b: 10.5273 ± 0.0002 Å
• c: 11.4975 ± 0.0003 Å
• α: 88.285 ± 0.001°
• β: 87.245 ± 0.001°
• γ: 73.009 ± 0.001°
• Cell volume: 931.16 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No