Information card for entry 4032519

Structure parameters

• Formula: C14 H11 Cl F N2 O7
• Calculated formula: C14 H11 Cl F N2 O7
• SMILES: Cl(=O)(=O)(=O)[O-].o1c2[n+](nc1c1ccc(F)cc1)cc(cc2)C(=O)OC
• Title of publication: Cyclization of Methyl-Coumalate-Derived Methyl 1-Benzamido-6-oxo-1,6-dihydropyridine-3-carboxylates: Assembly of the [1,2,4]Triazolo[1,5-a]pyridine Ring System.
• Authors of publication: Moloney, Harold; Magnus, Nicholas A.; Buser, Jonas Y.; Embry, Matthew C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6279 - 6288
• a: 16.0893 ± 0.0015 Å
• b: 13.5964 ± 0.0011 Å
• c: 7.3456 ± 0.0008 Å
• α: 90°
• β: 90.462 ± 0.006°
• γ: 90°
• Cell volume: 1606.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1973
• Residual factor for significantly intense reflections: 0.1824
• Weighted residual factors for significantly intense reflections: 0.4812
• Weighted residual factors for all reflections included in the refinement: 0.4891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No