Information card for entry 2231785

Structure parameters

• Chemical name: <i>N</i>-Methyl-L-leucyl-L-leucine hydrochloride monohydrate
• Formula: C13 H29 Cl N2 O4
• Calculated formula: C13 H29 Cl N2 O4
• SMILES: O=C(N[C@H](C(=O)O)CC(C)C)[C@@H]([NH2+]C)CC(C)C.O.[Cl-]
• Title of publication: <i>N</i>-Methyl-<small>L</small>-leucyl-<small>L</small>-leucine hydrochloride monohydrate
• Authors of publication: Lu, Tao; Xu, Mu-Wu; Liao, Xiao-Jian; Xu, Shi-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2394
• a: 5.2212 ± 0.0002 Å
• b: 9.6032 ± 0.0005 Å
• c: 18.4081 ± 0.0008 Å
• α: 90°
• β: 96.329 ± 0.004°
• γ: 90°
• Cell volume: 917.36 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes