Crystallography Open Database

Information card for entry 4027681

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Structure parameters

Formula	C15 H14 F N5 O8
Calculated formula	C15 H14 F N5 O8
SMILES	n1(=O)c(C)nc(F)c2CCCCc12.c1(O)c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
Title of publication	Three-Component Heterocyclization ofgem-Bromofluorocyclopropanes with NOBF4: Access to 4-Fluoropyrimidine N-Oxides
Authors of publication	Kseniya N. Sedenkova; Elena B. Averina; Yuri K. Grishin; Andrei G. Kutateladze; Victor B. Rybakov; Tamara S. Kuznetsova; Nikolay S. Zefirov
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9893 - 9899
a	11.4647 ± 0.0005 Å
b	20.6943 ± 0.0006 Å
c	17.0214 ± 0.0007 Å
α	90°
β	104.283 ± 0.003°
γ	90°
Cell volume	3913.6 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.1531
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	0.71
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027681.cif
178455	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027681.cif
81766	2013-04-16	cif/ Adding structures of 4027681 via cif-deposit CGI script.	4027681.cif