Information card for entry 2015945

Structure parameters

• Chemical name: (S)-3-(Ammoniomethyl)-5-methylhexanoate
• Formula: C8 H17 N O2
• Calculated formula: C8 H17 N O2
• SMILES: [O-]C(=O)C[C@@H](C[NH3+])CC(C)C
• Title of publication: (<i>S</i>)-3-(Ammoniomethyl)-5-methylhexanoate (pregabalin)
• Authors of publication: Venu, Nalivela; Vishweshwar, Peddy; Ram, Thaimattam; Surya, Devarakonda; Apurba, Bhattacharya
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o306 - o308
• a: 6.4641 ± 0.0004 Å
• b: 7.8224 ± 0.0005 Å
• c: 18.6122 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 941.12 ± 0.11 ų
• Cell 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 significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes