Information card for entry 7019095

Structure parameters

• Formula: C14 H12 N2 O3 S
• Calculated formula: C14 H12 N2 O3 S
• SMILES: S(=O)(=O)(n1c2cccc(O)c2nc1)c1ccc(cc1)C
• Title of publication: Investigating chelating sulfonamides and their use in metalloproteinase inhibitors.
• Authors of publication: Tanakit, Alisa; Rouffet, Matthieu; Martin, David P.; Cohen, Seth M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 6507 - 6515
• a: 4.93 ± 0.003 Å
• b: 11.347 ± 0.006 Å
• c: 11.935 ± 0.006 Å
• α: 75.224 ± 0.007°
• β: 80.593 ± 0.007°
• γ: 80.207 ± 0.007°
• Cell volume: 631.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No