Information card for entry 7019105

Structure parameters

• Formula: C20 H18 N4 O5 S
• Calculated formula: C20 H18 N4 O5 S
• SMILES: c1([nH]c2c(cccc2[nH+]1)NS(=O)(=O)c1ccc(cc1)C)c1ccccc1.N(=O)(=O)[O-]
• 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: 7.8042 ± 0.0009 Å
• b: 9.6531 ± 0.0012 Å
• c: 13.5213 ± 0.0016 Å
• α: 93.722 ± 0.002°
• β: 95.255 ± 0.002°
• γ: 109.926 ± 0.002°
• Cell volume: 948.6 ± 0.2 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: 0.1067
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No