Crystallography Open Database

Information card for entry 4117762

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Structure parameters

Formula	C13 H8 Cl2 F2 I N O
Calculated formula	C13 H8 Cl2 F2 I N O
SMILES	IC(F)(F)C(Oc1ncccc1)c1ccc(Cl)cc1Cl
Title of publication	From Olefination to Alkylation: In-Situ Halogenation of Julia-Kocienski Intermediates Leading to Formal Nucleophilic Iodo- and Bromodifluoromethylation of Carbonyl Compounds
Authors of publication	Yanchuan Zhao; Bing Gao; Jinbo Hu
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	5790 - 5793
a	12.609 ± 0.0012 Å
b	7.9649 ± 0.0007 Å
c	15.2476 ± 0.0014 Å
α	90°
β	104.307 ± 0.002°
γ	90°
Cell volume	1483.8 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117762.cif
178948	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/77.	4117762.cif
74885	2013-03-04	cif/ Adding structures of 4117762 via cif-deposit CGI script.	4117762.cif