Information card for entry 4113410

Structure parameters

• Formula: C31 H39 Cl2 N5 O2 S Zn
• Calculated formula: C31 H39 Cl2 N5 O2 S Zn
• SMILES: [Zn]12(Sc3ccccc3NC(=O)C)Oc3c(C(n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)cc(C)cc3C(C)(C)C.ClCCl
• Title of publication: Control of Thiolate Nucleophilicity and Specificity in Zinc Metalloproteins by Hydrogen Bonding: Lessons from Model Compound Studies
• Authors of publication: Jennifer N. Smith; Zahida Shirin; Carl J. Carrano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 868 - 869
• a: 10.915 ± 0.003 Å
• b: 13.024 ± 0.005 Å
• c: 23.832 ± 0.006 Å
• α: 90°
• β: 102.27°
• γ: 90°
• Cell volume: 3310.5 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.2345
• Weighted residual factors for significantly intense reflections: 0.1446
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No