Crystallography Open Database

Information card for entry 7240678

Preview

Coordinates	7240678.cif
Original paper (by DOI)	HTML

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 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 F_obs	No

Version history

Revision	Date	Message	Files
255106 (current)	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