Information card for entry 4501012

Structure parameters

• Formula: C22 H23 N O2 S
• Calculated formula: C22 H23 N O2 S
• SMILES: S(=O)(Cc1ccccc1)Cc1ccccc1.C(=O)(c1cccc(c1)C)N
• Title of publication: Unzipping the Dimer in Primary Amides by Cocrystallization with Sulfoxides
• Authors of publication: Eccles, Kevin S.; Elcoate, Curtis J.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4433
• a: 18.71 ± 0.11 Å
• b: 20.13 ± 0.05 Å
• c: 5.197 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1957 ± 14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0926
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No