Information card for entry 7208965

Structure parameters

• Formula: C18 H17 N O6 S
• Calculated formula: C18 H17 N O6 S
• SMILES: S(=O)(=O)(N[C@@H](C(=O)O)Cc1ccccc1)c1ccc(/C=C/C(=O)O)cc1
• Title of publication: Solid-state photodimerization reactions of racemic and homochiral phenylalanine sulfonamidecinnamic acids
• Authors of publication: Yan, Zhiqing; Bolokowicz, Andrew J.; Collett, Teage K.; Reeb, Sarah A.; Wiseman, Joshua D.; Wheeler, Kraig A.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 27
• a: 10.282 ± 0.0005 Å
• b: 14.1275 ± 0.0006 Å
• c: 11.8374 ± 0.0005 Å
• α: 90°
• β: 96.725 ± 0.002°
• γ: 90°
• Cell volume: 1707.66 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No