Information card for entry 7036369

Structure parameters

• Chemical name: 2-Fluoropyridino[4,3-c]-1,3-dihydro-1-hydroxy-3-(2?-methoxyphenyl)[2,1]oxaborole
• Formula: C13 H11 B F N O3
• Calculated formula: C13 H11 B F N O3
• SMILES: B1(O)OC(c2ccccc2OC)c2c1ccnc2F
• Title of publication: Nitrogen-boron coordination versus OHN hydrogen bonding in pyridoxaboroles - aza analogues of benzoxaboroles.
• Authors of publication: Steciuk, I.; Durka, K.; Gontarczyk, K.; Dąbrowski, M; Luliński, S; Woźniak, K
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16534 - 16546
• a: 11.0022 ± 0.0003 Å
• b: 7.9623 ± 0.0002 Å
• c: 15.0557 ± 0.0004 Å
• α: 90°
• β: 110.381 ± 0.003°
• γ: 90°
• Cell volume: 1236.35 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No