Crystallography Open Database

Information card for entry 4034624

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Structure parameters

Formula	C22 H23 Cl F3 N O2 S
Calculated formula	C22 H23 Cl F3 N O2 S
SMILES	C(=C\1CN(C[C@@H](C1(C)C)C(F)(F)F)S(=O)(=O)c1ccc(cc1)C)(\c1ccccc1)Cl
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	6.5738 ± 0.0003 Å
b	9.2172 ± 0.0004 Å
c	35.5118 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2151.73 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4034624.cif
223101	2019-11-04	cif/ Adding structures of 4034624 via cif-deposit CGI script.	4034624.cif