Crystallography Open Database

Information card for entry 4036331

Preview

Coordinates	4036331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 Cl F N O3 S
Calculated formula	C17 H25 Cl F N O3 S
SMILES	S(N[C@@H](c1ccc(Cl)cc1)[C@@H](F)C(=O)OC(C)(C)C)(=O)C(C)(C)C
Title of publication	Diastereoselective Addition of Metal α-Fluoroenolates of Carboxylate Esters to N-tert-Butylsulfinyl Imines: Synthesis of α-Fluoro-β-amino Acids.
Authors of publication	Shang, Huaqi; Li, Ya; Li, Xiang; Ren, Xinfeng
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8739 - 8747
a	9.2139 ± 0.0008 Å
b	10.6559 ± 0.0009 Å
c	19.9578 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1959.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.092
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
234561 (current)	2019-11-23	cif/ Adding structures of 4036331 via cif-deposit CGI script.	4036331.cif