Crystallography Open Database

Information card for entry 1565040

Preview

Coordinates	1565040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 F N O3
Calculated formula	C10 H12 F N O3
SMILES	[O-]C(=O)[C@@H]([NH3+])C[C@H](O)c1cc(F)ccc1
Title of publication	Stereo-selective synthesis of non-canonical γ-hydroxy-α-amino acids by enzymatic carbon–carbon bond formation
Authors of publication	Zhang, Rui; Tan, Jiamu; Luo, Zhenzhen; Dong, Haihong; Ma, Ningshan; Liao, Cangsong
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	22
Pages of publication	7380 - 7385
a	5.9384 ± 0.0001 Å
b	5.3053 ± 0.0001 Å
c	15.9518 ± 0.0004 Å
α	90°
β	93.289 ± 0.001°
γ	90°
Cell volume	501.734 ± 0.018 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271151 (current)	2021-12-07	cif/ Updating files of 1565040 Original log message: Adding full bibliography for 1565040.cif.	1565040.cif
270094	2021-10-29	cif/ Adding structures of 1565040 via cif-deposit CGI script.	1565040.cif