Information card for entry 7117611

Structure parameters

• Formula: C12 H9 F6 N O4
• Calculated formula: C12 H9 F6 N O4
• SMILES: O=C(OCC(F)(F)F)c1c(NC(=O)OCC(F)(F)F)cccc1
• Title of publication: Beyond conventional routes, an unprecedented metal-free chemoselective synthesis of anthranilate esters via a multicomponent reaction (MCR) strategy.
• Authors of publication: Sarkar, Satavisha; Khan, Abu T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 63
• Pages of publication: 12673 - 12676
• a: 13.0242 ± 0.0006 Å
• b: 13.3563 ± 0.0006 Å
• c: 8.2205 ± 0.0003 Å
• α: 90°
• β: 100.66 ± 0.004°
• γ: 90°
• Cell volume: 1405.32 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No