Information card for entry 7005770

Structure parameters

• Common name: SBH(OMe)3
• Formula: C17 H18 N2 O5
• Calculated formula: C17 H18 N2 O5
• SMILES: O=C(NN=Cc1c(O)cccc1)c1cc(OC)c(OC)c(OC)c1
• Title of publication: Modifications of boronic ester pro-chelators triggered by hydrogen peroxide tune reactivity to inhibit metal-promoted oxidative stress.
• Authors of publication: Charkoudian, Louise K.; Pham, David M.; Kwon, Ashley M.; Vangeloff, Abbey D.; Franz, Katherine J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 43
• Pages of publication: 5031 - 5042
• a: 14.787 ± 0.007 Å
• b: 13.198 ± 0.006 Å
• c: 8.225 ± 0.002 Å
• α: 90°
• β: 101.262 ± 0.005°
• γ: 90°
• Cell volume: 1574.3 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1105
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No