Information card for entry 7005766

Structure parameters

• Common name: SBH(m-OMe)
• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: O=C(N/N=C/c1c(O)cccc1)c1cc(OC)ccc1
• 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: 11.4645 ± 0.0009 Å
• b: 13.6942 ± 0.0011 Å
• c: 8.5467 ± 0.0008 Å
• α: 90°
• β: 92.025 ± 0.004°
• γ: 90°
• Cell volume: 1341 ± 0.2 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: 0.0627
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No