Information card for entry 7154108

Structure parameters

• Formula: C15 H23 N2 O3.5 S
• Calculated formula: C15 H23 N2 O3.5 S
• SMILES: O.c1(c(cc(cc1C)C)C)[N+]1=CN(CC1)CCCS(=O)(=O)[O-]
• Title of publication: Water-soluble NHC-Cu catalysts: applications in click chemistry, bioconjugation and mechanistic analysis.
• Authors of publication: Díaz Velázquez, Heriberto; Ruiz García, Yara; Vandichel, Matthias; Madder, Annemieke; Verpoort, Francis
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 9350
• a: 20.584 ± 0.004 Å
• b: 16.0252 ± 0.0013 Å
• c: 13.038 ± 0.002 Å
• α: 90°
• β: 128.09 ± 0.03°
• γ: 90°
• Cell volume: 3384.9 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No