Information card for entry 7243947

Structure parameters

• Chemical name: 2-amino-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propanoic acid
• Formula: C9 H11 N O3
• Calculated formula: C9 H11 N O3
• SMILES: Oc1ccc(cc1)C[C@@H]([NH3+])C(=O)[O-]
• Title of publication: Structure determination of small molecule compounds by an electron diffractometer for 3D ED/MicroED
• Authors of publication: Ito, Sho; White, Fraser J.; Okunishi, Eiji; Aoyama, Yoshitaka; Yamano, Akihito; Sato, Hiroyasu; Ferrara, Joseph D.; Jasnowski, Michał; Meyer, Mathias
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 48
• Pages of publication: 8622 - 8630
• a: 5.96 ± 0.09 Å
• b: 7.09 ± 0.14 Å
• c: 21.59 ± 0.15 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 912 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.1363
• Weighted residual factors for significantly intense reflections: 0.318
• Weighted residual factors for all reflections included in the refinement: 0.3235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: 200keVelectrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No