Information card for entry 7112524

Structure parameters

• Formula: C14 H17 N O6 S
• Calculated formula: C14 H17 N O6 S
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1ccc(/C=C/C(=O)O)cc1
• Title of publication: Valine sulfonamidecinnamic acid asymmetric crystal reactions.
• Authors of publication: Wheeler, Kraig A.; Malehorn, Steven H.; Egan, Annie E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 519 - 521
• a: 7.2401 ± 0.0001 Å
• b: 7.2996 ± 0.0001 Å
• c: 15.8742 ± 0.0003 Å
• α: 88.734 ± 0.001°
• β: 87.853 ± 0.001°
• γ: 64.951 ± 0.001°
• Cell volume: 759.49 ± 0.02 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: 0.0509
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No