Crystallography Open Database

Information card for entry 4035692

Preview

Coordinates	4035692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 F2 N O5
Calculated formula	C13 H19 F2 N O5
SMILES	FC(F)(C/C(=C/NC(=O)C(C)(C)C)C(=O)O)C(=O)OCC
Title of publication	Synthesis of Difluoroalkyl Unsaturated β-Amino Acid Derivatives Exclusively through Alkyne Difunctionalization.
Authors of publication	Wang, Qiang; Jin, Jia-Ni; Chen, Xi; Wang, Xin-Gang; Zhang, Bo-Sheng; Ma, Jun-Wei; Liang, Yong-Min
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	23
Pages of publication	14626 - 14636
a	5.7929 ± 0.0011 Å
b	10.1326 ± 0.0013 Å
c	13.119 ± 0.003 Å
α	92.577 ± 0.013°
β	94.129 ± 0.016°
γ	93.294 ± 0.013°
Cell volume	765.8 ± 0.2 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
227140 (current)	2019-11-11	cif/ Adding structures of 4035692 via cif-deposit CGI script.	4035692.cif