Information card for entry 2008746

Structure parameters

• Common name: Neotame
• Chemical name: [N-[N-(3,3-dimethylbutyl)-L-a-aspartyl]-L-phenylalanine 1-methyl ester]
• Formula: C20 H32 N2 O6
• Calculated formula: C20 H32 N2 O6
• SMILES: O=C(OC)[C@@H](NC(=O)[C@@H]([NH2+]CCC(C)(C)C)CC(=O)[O-])Cc1ccccc1.O
• Title of publication: Neotame, an alkylated dipeptide and high intensity sweetener
• Authors of publication: Wink, Donald J.; Schroeder, Stephen A.; Prakash, Indra; Lam, Kin-Chung; Rheingold, A. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1365 - 1368
• a: 12.7274 ± 0.0003 Å
• b: 5.5573 ± 0.0002 Å
• c: 15.161 ± 0.0003 Å
• α: 90°
• β: 102.935 ± 0.0012°
• γ: 90°
• Cell volume: 1045.13 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.062
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.411
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No