Information card for entry 2105494

Structure parameters

• Formula: C8 H16 N2 O3
• Calculated formula: C8 H16 N2 O3
• SMILES: C1(=O)CCCN1C(C(=O)N)CC.O
• Title of publication: The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam
• Authors of publication: Herman, Christelle; Vermylen, Valérie; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 371 - 378
• a: 7.2006 ± 0.0005 Å
• b: 7.9639 ± 0.0005 Å
• c: 9.5468 ± 0.0006 Å
• α: 85.293 ± 0.005°
• β: 76.031 ± 0.006°
• γ: 70.023 ± 0.006°
• Cell volume: 499.3 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No