Crystallography Open Database

Information card for entry 4034625

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Structure parameters

Formula	C22 H23 Cl F3 N O2 S
Calculated formula	C22 H23 Cl F3 N O2 S
SMILES	C1(=C(C(CN(C1)S(=O)(=O)c1ccc(C)cc1)C(C)(C)Cl)c1ccccc1)C(F)(F)F
Title of publication	Visible-Light-Driven Chlorotrifluoromethylative and Chlorotrichloromethylative Cyclizations of Enynes.
Authors of publication	Hou, Hong; Tang, Daliang; Li, Hengxue; Xu, Yue; Yan, Chaoguo; Shi, Yaocheng; Chen, Xiaoyun; Zhu, Shaoqun
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	7509 - 7517
a	12.6698 ± 0.001 Å
b	12.0237 ± 0.0009 Å
c	15.1369 ± 0.0011 Å
α	90°
β	108.243 ± 0.002°
γ	90°
Cell volume	2190 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1484
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1785
Weighted residual factors for all reflections included in the refinement	0.2178
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034625.cif
223102	2019-11-04	cif/ Adding structures of 4034625 via cif-deposit CGI script.	4034625.cif