Crystallography Open Database

Information card for entry 7121245

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Structure parameters

Formula	C21 H19 Cl4 N O2
Calculated formula	C21 H19 Cl4 N O2
SMILES	Clc1c([C@H]2[C@@H](c3c(OC)ccc4OCCc34)[C@@H]3CC[C@H]2C3)c(Cl)c(Cl)nc1Cl.Clc1c([C@@H]2[C@H](c3c(OC)ccc4OCCc34)[C@H]3CC[C@@H]2C3)c(Cl)c(Cl)nc1Cl
Title of publication	Synthesis of polyfluoroarene-substituted benzofuran derivatives via cooperative Pd/Cu catalysis.
Authors of publication	Shen, Yi; Wu, Xin-Xing; Chen, Si; Xia, Yu; Liang, Yong-Min
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	18
Pages of publication	2256 - 2259
a	12.866 ± 0.0003 Å
b	13.4392 ± 0.0004 Å
c	11.7656 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2034.38 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7121245.cif
228443	2019-11-17	cif/ Updating files of 7121244, 7121245 Original log message: Adding full bibliography for 7121244--7121245.cif.	7121245.cif
206259	2018-02-07	cif/ Adding structures of 7121244, 7121245 via cif-deposit CGI script.	7121245.cif