Information card for entry 2105048

Structure parameters

• Formula: C6 H10 N2 O2
• Calculated formula: C6 H10 N2 O2
• SMILES: C1(=O)CCCN1CC(=O)N
• Title of publication: Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations
• Authors of publication: Tilborg, Anaëlle; Jacquemin, Denis; Norberg, Bernadette; Perpète, Eric; Michaux, Catherine; Wouters, Johan
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 499 - 507
• a: 6.503 ± 0.001 Å
• b: 6.418 ± 0.001 Å
• c: 16.416 ± 0.003 Å
• α: 90°
• β: 92.087 ± 0.004°
• γ: 90°
• Cell volume: 684.7 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes