Information card for entry 7246019

Structure parameters

• Common name: pregabalin
• Chemical name: 3-(aminomethyl)-5-methylhexanoic acid
• Formula: C8 H19 N O3
• Calculated formula: C8 H19 N O3
• Title of publication: Design of diastereomeric salt resolution via multicomponent system characterization: a case study with hydrate formation
• Authors of publication: Bosits, Miklós H.; Bereczki, Laura; Bombicz, Petra; Szalay, Zsófia; Pataki, Hajnalka; Demeter, Ádám
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 641 - 652
• a: 6.1 ± 0.002 Å
• b: 6.259 ± 0.002 Å
• c: 15.42 ± 0.002 Å
• α: 85.66 ± 0.002°
• β: 80.031 ± 0.002°
• γ: 74.466 ± 0.002°
• Cell volume: 558.4 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.1286
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No