Information card for entry 7105662

Structure parameters

• Formula: C12 H13 N O6 S
• Calculated formula: C12 H13 N O6 S
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(/C=C/C(=O)O)cc1
• Title of publication: A photoreactive crystalline quasiracemate.
• Authors of publication: Grove, Rebecca C.; Malehorn, Steven H.; Breen, Meghan E.; Wheeler, Kraig A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 39
• Pages of publication: 7322 - 7324
• a: 7.2052 ± 0.0002 Å
• b: 8.204 ± 0.0002 Å
• c: 11.3088 ± 0.0003 Å
• α: 91.461 ± 0.001°
• β: 92.761 ± 0.001°
• γ: 90.699 ± 0.001°
• Cell volume: 667.43 ± 0.03 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: 0.0447
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No