Information card for entry 4024166

Structure parameters

• Formula: C13 H10 N O4
• Calculated formula: C13 H10 N O4
• SMILES: c1cccc2c1C(=O)N(C2=O)C[C@@H]1CC(=O)OC1
• Title of publication: Enantiomerically Pure Synthesis of β-Substituted γ-Butyrolactones: A Key Intermediate to Concise Synthesis of Pregabalin
• Authors of publication: Taedong Ok; Aram Jeon; Joohee Lee; Jung Hak Lim; Chang Seop Hong; Hee-Seung Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7390 - 7393
• a: 6.934 ± 0.0002 Å
• b: 9.632 ± 0.0003 Å
• c: 17.3308 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1157.49 ± 0.06 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No