Crystallography Open Database

Information card for entry 4027296

Preview

Coordinates	4027296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 F3 N3 O4 S
Calculated formula	C22 H22 F3 N3 O4 S
SMILES	S(=O)(=O)(C(F)(F)F)[O-].[n+]12c(c3c(c4c2CCCC4)CCCC3)c(=O)[nH]c(n1)c1ccccc1
Title of publication	Chichibabin-Type Condensation of Cyclic Ketones with 3-R-1,2,4-triazin-5(4H)-ones
Authors of publication	Ilya N. Egorov; Tatyana A. Tseitler; Igor S. Kovalev; Pavel A. Slepukhin; Vladimir L. Rusinov; Oleg N. Chupakhin
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6007 - 6013
a	9.3264 ± 0.0015 Å
b	10.1503 ± 0.0019 Å
c	12.7968 ± 0.0019 Å
α	82.257 ± 0.014°
β	74.207 ± 0.014°
γ	66.55 ± 0.016°
Cell volume	1068.9 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027296.cif
81372	2013-04-15	cif/ Adding structures of 4027296 via cif-deposit CGI script.	4027296.cif