Information card for entry 7112526

Structure parameters

• Formula: C14 H17 N O6 S
• Calculated formula: C14 H17 N O6 S
• SMILES: S(=O)(=O)(N[C@@H](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: 7.9008 ± 0.0002 Å
• b: 8.0121 ± 0.0002 Å
• c: 11.8061 ± 0.0003 Å
• α: 83.617 ± 0.001°
• β: 77.774 ± 0.002°
• γ: 88.744 ± 0.002°
• Cell volume: 725.87 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No