Information card for entry 7154974

Structure parameters

• Formula: C14 H14 B N O3
• Calculated formula: C14 H14 B N O3
• SMILES: OB(O)c1c(/C=N/OCc2ccccc2)cccc1
• Title of publication: Comparison of boron-assisted oxime and hydrazone formations leads to the discovery of a fluorogenic variant.
• Authors of publication: Stress, Cedric J.; Schmidt, Pascal J.; Gillingham, Dennis G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5529 - 5533
• a: 18.5248 ± 0.0015 Å
• b: 15.2275 ± 0.0012 Å
• c: 18.9615 ± 0.0016 Å
• α: 90°
• β: 94.102 ± 0.004°
• γ: 90°
• Cell volume: 5335.1 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8971
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No