Information card for entry 2006711

Structure parameters

• Chemical name: trihydrate 1/1 salt between ((R)-3-Hydroxy-4-trimethylammonio)butiramide and ((1R,3S)-1,2,2-Trimethyl-1,3-cyclopentane dicarboxylic acid)
• Formula: C17 H38 N2 O9
• Calculated formula: C17 H31 N2 O9
• SMILES: O=C(N)C[C@@H](O)C[N+](C)(C)C.[O-]C(=O)[C@]1(C([C@H](CC1)C(=O)O)(C)C)C.O.O.O
• Title of publication: Trihydrate 1/1 Salt Between (<i>R</i>)-Carnitine Amide and (1<i>R</i>,3<i>S</i>)-Camphoric Acid
• Authors of publication: De Santis, Pasquale; Camalli, Mercedes; Spagna, Riccardo; Gallo, G.; Giorgi, F.; Tinti, M.O.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1679 - 1682
• a: 6.61 ± 0.002 Å
• b: 11.371 ± 0.001 Å
• c: 14.683 ± 0.001 Å
• α: 90°
• β: 91.73 ± 0.01°
• γ: 90°
• Cell volume: 1103.1 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.081
• Goodness-of-fit parameter for significantly intense reflections: 0.995
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No