Information card for entry 7036368

Structure parameters

• Chemical name: Pyridino[4,3-c]-1,3-dihydro-1-hydroxy-3-mezytyl[2,1]oxaborole
• Formula: C15 H16 B N O2
• Calculated formula: C15 H16 B N O2
• 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: 12.9283 ± 0.0004 Å
• b: 10.0001 ± 0.0002 Å
• c: 20.1811 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2609.1 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.754
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No