Crystallography Open Database

Information card for entry 7121828

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Structure parameters

Formula	C17 H13 F2 N O2
Calculated formula	C17 H13 F2 N O2
Title of publication	Dual role of ethyl bromodifluoroacetate in the formation of fluorine-containing heteroaromatic compounds.
Authors of publication	Ma, Xingxing; Mai, Shaoyu; Zhou, Yao; Cheng, Gui-Juan; Song, Qiuling
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	65
Pages of publication	8960 - 8963
a	8.3324 ± 0.0007 Å
b	18.0049 ± 0.0015 Å
c	18.9382 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2841.2 ± 0.4 Å³
Cell temperature	296.32 ± 0.1 K
Ambient diffraction temperature	296.32 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.0611
Diffraction radiation probe	x-ray
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.	7121828.cif
228538	2019-11-17	cif/ Updating files of 7121828 Original log message: Adding full bibliography for 7121828.cif.	7121828.cif
208316	2018-06-13	cif/ Adding structures of 7121828 via cif-deposit CGI script.	7121828.cif