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Information card for entry 7240678
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Coordinates | 7240678.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | DL-Phe-NTA |
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Formula | C10 H9 N O2 S |
Calculated formula | C10 H9 N O2 S |
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 Å3 |
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 |
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