Crystallography Open Database

Information card for entry 1553576

Preview

Coordinates	1553576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl F N O2
Calculated formula	C21 H21 Cl F N O2
SMILES	ClC(=C(C(=O)NCc1ccc(F)cc1)\CC1OCCC1)\c1ccccc1
Title of publication	Palladium-catalyzed cascade reaction of haloalkynes with unactivated alkenes for assembly of functionalized oxetanes
Authors of publication	Li, Jianxiao; Hu, Weigao; Li, Chunsheng; Yang, Shaorong; Wu, Wanqing; Jiang, Huanfeng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	3
Pages of publication	373
a	9.4639 ± 0.0002 Å
b	21.8249 ± 0.0005 Å
c	9.3192 ± 0.0002 Å
α	90°
β	104.752 ± 0.003°
γ	90°
Cell volume	1861.42 ± 0.07 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
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	0.0476
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
235162 (current)	2019-11-23	cif/ Adding structures of 1553576 via cif-deposit CGI script.	1553576.cif