Information card for entry 4133430

Structure parameters

• Common name: ef-89
• Formula: C22 H17 N O4 S2
• Calculated formula: C22 H17 N O4 S2
• SMILES: C(/C=C/c1ccc(cc1)C#N)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• Title of publication: Nucleophilicity and Electrophilicity Parameters for Predicting Absolute Rate Constants of Highly Asynchronous 1,3-Dipolar Cycloadditions of Aryldiazomethanes.
• Authors of publication: Jangra, Harish; Chen, Quan; Fuks, Elina; Zenz, Ivo; Mayer, Peter; Ofial, Armin R.; Zipse, Hendrik; Mayr, Herbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16758 - 16772
• a: 11.1451 ± 0.0004 Å
• b: 16.3538 ± 0.0006 Å
• c: 10.6857 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1947.63 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No