Information card for entry 7227961

Structure parameters

• Common name: (AN2690)(ina)
• Chemical name: 5-fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole, isonicotinamide
• Formula: C13 H12 B F N2 O3
• Calculated formula: C13 H12 B F N2 O3
• SMILES: OB1OCc2c1ccc(F)c2.O=C(N)c1ccncc1
• Title of publication: Generation of cocrystals of Tavaborole (AN2690): opportunities for boron-containing APIs
• Authors of publication: Campillo-Alvarado, Gonzalo; Staudt, Colton; Bak, Melissa; MacGillivray, Len R.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 15.887 ± 0.0016 Å
• b: 5.9848 ± 0.0006 Å
• c: 13.8225 ± 0.0014 Å
• α: 90°
• β: 93.469 ± 0.005°
• γ: 90°
• Cell volume: 1311.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0794
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No