Information card for entry 7005767

Structure parameters

• Common name: BSBH(m-OMe)
• Formula: C21 H25 B N2 O4
• Calculated formula: C21 H25 B N2 O4
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccccc1/C=N/NC(=O)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: 17.8735 ± 0.0016 Å
• b: 12.7925 ± 0.001 Å
• c: 9.0933 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No