Information card for entry 2228888

Structure parameters

• Chemical name: 2-Azaniumyl-4-(ethylcarbamoyl)butanoate
• Formula: C7 H14 N2 O3
• Calculated formula: C7 H14 N2 O3
• Title of publication: 2-Azaniumyl-4-(ethylcarbamoyl)butanoate: the zwitterionic form of the amino acid theanine
• Authors of publication: Kang, Shou-Kai; Chen, Yue-Hu; Qian, Shao-Song; Hu, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o82
• a: 19.606 ± 0.006 Å
• b: 4.7904 ± 0.0015 Å
• c: 9.812 ± 0.003 Å
• α: 90°
• β: 90.501 ± 0.006°
• γ: 90°
• Cell volume: 921.5 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes