Information card for entry 2003102

Structure parameters

• Chemical name: L-Isoleucine:D-Methionine
• Formula: C11 H24 N2 O4 S
• Calculated formula: C11 H24 N2 O4 S
• SMILES: O=C([O-])[C@@H]([NH3+])[C@@H](C)CC.S(CC[C@@H]([NH3+])C(=O)[O-])C
• Title of publication: Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series
• Authors of publication: Dalhus, Bjørn; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 424 - 431
• a: 31.7681 ± 0.0003 Å
• b: 4.717 ± 0.0001 Å
• c: 10.0043 ± 0.0001 Å
• α: 90°
• β: 105.914 ± 0.001°
• γ: 90°
• Cell volume: 1441.69 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.0931
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No