Information card for entry 4032310

Structure parameters

• Formula: C17 H14 F N5 O4
• Calculated formula: C17 H14 F N5 O4
• SMILES: O=N(=O)c1ccc(c2nnn(n2)[C@H](OC(=O)[C@H](c2ccccc2)F)C)cc1
• Title of publication: Development of a Chiral DMAP Catalyst for the Dynamic Kinetic Resolution of Azole Hemiaminals.
• Authors of publication: Kinens, Artis; Sejejs, Marcis; Kamlet, Adam S.; Piotrowski, David W.; Vedejs, Edwin; Suna, Edgars
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 869 - 886
• a: 6.5366 ± 0.0004 Å
• b: 9.8897 ± 0.0006 Å
• c: 13.2763 ± 0.001 Å
• α: 90°
• β: 96.641 ± 0.002°
• γ: 90°
• Cell volume: 852.49 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No