Crystallography Open Database

Information card for entry 4035694

Preview

Coordinates	4035694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 F4 O4
Calculated formula	C36 H30 F4 O4
SMILES	FC(F)(C(=O)OCC)CC1(c2ccccc2c2ccccc12)C1(c2ccccc2c2c1cccc2)CC(F)(F)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	17.5468 ± 0.0008 Å
b	10.6086 ± 0.0005 Å
c	16.1722 ± 0.0007 Å
α	90°
β	105.657 ± 0.002°
γ	90°
Cell volume	2898.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
227142 (current)	2019-11-11	cif/ Adding structures of 4035694 via cif-deposit CGI script.	4035694.cif