Information card for entry 1518143

Structure parameters

• Formula: C13 H9 N2 O4
• Calculated formula: C13 H9 N2 O4
• SMILES: O=C1NC(=O)CC[C@@H]1N1C(=O)c2c(cccc2)C1=O
• 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: 8.3745 ± 0.0004 Å
• b: 10.0838 ± 0.0005 Å
• c: 14.5833 ± 0.0007 Å
• α: 90°
• β: 103.496 ± 0.003°
• γ: 90°
• Cell volume: 1197.51 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 0.706
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No