Crystallography Open Database

Information card for entry 4117763

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Structure parameters

Formula	C17 H12 Br2 F N O
Calculated formula	C17 H12 Br2 F N O
SMILES	BrC(Br)(F)[C@@H](Oc1ncccc1)c1cc2ccccc2cc1
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	5.876 ± 0.003 Å
b	15.458 ± 0.009 Å
c	17.174 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1559.9 ± 1.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
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	0.073
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	4117763.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.	4117763.cif
74886	2013-03-04	cif/ Adding structures of 4117763 via cif-deposit CGI script.	4117763.cif