Information card for entry 7240678

Structure parameters

• Chemical name: DL-Phe-NTA
• Formula: C10 H9 N O2 S
• Calculated formula: C10 H9 N O2 S
• SMILES: S1C(=O)[C@H](NC1=O)Cc1ccccc1
• Title of publication: Understanding ring-closing and racemization to prepare α-amino acid NCA and NTA monomers: a DFT study.
• Authors of publication: Bai, Tianwen; Shen, Bo; Cai, Da; Luo, Yifan; Zhou, Peng; Xia, Jingya; Zheng, Botuo; Zhang, Ke; Xie, Rongze; Ni, Xufeng; Xu, Maosheng; Ling, Jun; Sun, Jihong
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 26
• Pages of publication: 14868 - 14874
• a: 5.2044 ± 0.0002 Å
• b: 14.896 ± 0.0007 Å
• c: 25.4784 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1975.21 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No