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Information card for entry 7240678
Preview
| Coordinates | 7240678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240678.cif |
| 255106 | 2020-08-06 | cif/ Updating files of 7240678 Original log message: Adding full bibliography for 7240678.cif. |
7240678.cif |
| 253056 | 2020-06-10 | cif/ Adding structures of 7240678 via cif-deposit CGI script. |
7240678.cif |
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Users of the data should acknowledge the original authors of the
structural data.