Crystallography Open Database

Information card for entry 7118851

Preview

Coordinates	7118851.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	triethyl 3-(4-chlorophenyl)-5-fluoro-1-tosyl-1H-pyrrole-2,2,4(3H)-tricarboxylate
Formula	C26 H27 Cl F N O8 S
Calculated formula	C26 H27 Cl F N O8 S
SMILES	S(=O)(=O)(N1C(C(C(=C1F)C(=O)OCC)c1ccc(Cl)cc1)(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C
Title of publication	Synthesis of 2-fluoro-2-pyrrolines via tandem reaction of α-trifluoromethyl-α,β-unsaturated carbonyl compounds with N-tosylated 2-aminomalonates.
Authors of publication	Yang, Jieru; Zhou, Xiaofan; Zeng, Yu; Huang, Chaoqian; Xiao, Yuanjing; Zhang, Junliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	27
Pages of publication	4922 - 4925
a	11.3397 ± 0.0013 Å
b	20.295 ± 0.002 Å
c	13.45 ± 0.0016 Å
α	90°
β	114.44 ± 0.004°
γ	90°
Cell volume	2818 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0946
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
181554 (current)	2016-04-05	cif/ Updating files of 7118851 Original log message: Adding full bibliography for 7118851.cif.	7118851.cif
178005	2016-03-08	cif/ Adding structures of 7118851 via cif-deposit CGI script.	7118851.cif