Information card for entry 7105663

Structure parameters

• Formula: C25 H28 N2 O12 S2
• Calculated formula: C25 H28 N2 O12 S2
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CC)c1ccc(/C=C/C(=O)O)cc1.OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)C
• 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: 7.3133 ± 0.0003 Å
• b: 8.2316 ± 0.0003 Å
• c: 11.567 ± 0.0004 Å
• α: 88.171 ± 0.003°
• β: 84.518 ± 0.003°
• γ: 86.427 ± 0.002°
• Cell volume: 691.57 ± 0.05 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: 0.0495
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No