Information card for entry 7205632

Structure parameters

• Formula: C12 H13 N O6 S
• Calculated formula: C12 H13 N O6 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C)c1ccc(/C=C/C(=O)O)cc1
• Title of publication: Enantiocontrolled solid-state photodimerizations via a chiral sulfonamidecinnamic acid
• Authors of publication: Wheeler, Kraig A.; Wiseman, Joshua D.; Grove, Rebecca C.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3134
• a: 7.102 ± 0.0002 Å
• b: 8.033 ± 0.0002 Å
• c: 11.9154 ± 0.0003 Å
• α: 95.252 ± 0.001°
• β: 104.65 ± 0.001°
• γ: 99.577 ± 0.001°
• Cell volume: 642.12 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No