Information card for entry 1518144

Structure parameters

• Formula: C13 H9 F N2 O4
• Calculated formula: C13 H9 F N2 O4
• SMILES: FC1(N2C(=O)c3ccccc3C2=O)C(=O)NC(=O)CC1
• Title of publication: Self-disproportionation of enantiomers of thalidomide and its fluorinated analogue via gravity-driven achiral chromatography: mechanistic rationale and implications
• Authors of publication: Maeno, Mayaka; Tokunaga, Etsuko; Yamamoto, Takeshi; Suzuki, Toshiya; Ogino, Yoshiyuki; Ito, Emi; Shiro, Motoo; Asahi, Toru; Shibata, Norio
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1043
• a: 7.24677 ± 0.00014 Å
• b: 14.8112 ± 0.0003 Å
• c: 11.0943 ± 0.0002 Å
• α: 90°
• β: 99.3083 ± 0.0012°
• γ: 90°
• Cell volume: 1175.11 ± 0.04 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No