Crystallography Open Database

Information card for entry 4027297

Preview

Coordinates	4027297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N3 O
Calculated formula	C21.988 H23 N3 O
SMILES	n12=NC(=NC(=O)c1c1CCCCc1c1CCCCc21)c1ccc(cc1)C
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	8.4617 ± 0.001 Å
b	13.2934 ± 0.0016 Å
c	15.59 ± 0.002 Å
α	90°
β	94.826 ± 0.011°
γ	90°
Cell volume	1747.4 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1074
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
178451 (current)	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 4/02/72.	4027297.cif
81373	2013-04-15	cif/ Adding structures of 4027297 via cif-deposit CGI script.	4027297.cif