Crystallography Open Database

Information card for entry 7129182

Preview

Coordinates	7129182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 Cl F N O2 S
Calculated formula	C18 H13 Cl F N O2 S
SMILES	c1(ccccc1c1cnc(cc1F)S(=O)(=O)c1ccc(cc1)C)Cl
Title of publication	Cu/Base Co-catalyzed [3 + 3] Cycloaddition for the Synthesis of Highly Functionalized 4-Fluoropyridines
Authors of publication	Dong, Jinhuan; Feng, Wanzhong; Wang, Lei; Li, Mei; Chen, Zhe; Xu, Xianxiu
Journal of publication	Chemical Communications
Year of publication	2021
a	8.5995 ± 0.0005 Å
b	11.0868 ± 0.0007 Å
c	18.5904 ± 0.0014 Å
α	96.689 ± 0.006°
β	101.847 ± 0.006°
γ	99.853 ± 0.005°
Cell volume	1687.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7129182.cif
270213	2021-11-03	cif/ Adding structures of 7129182, 7129183, 7129184 via cif-deposit CGI script.	7129182.cif