Crystallography Open Database

Information card for entry 4027298

Preview

Coordinates	4027298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 N3 O2
Calculated formula	C21 H25 N3 O2
SMILES	C1(=NN2[C@H](C(=O)N1)[C@H]1CCCC/C1=C\CCCCC2=O)c1ccccc1.C1(=NN2[C@@H](C(=O)N1)[C@@H]1CCCC/C1=C\CCCCC2=O)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	17.543 ± 0.002 Å
b	6.2491 ± 0.0006 Å
c	17.155 ± 0.002 Å
α	90°
β	96.562 ± 0.01°
γ	90°
Cell volume	1868.3 ± 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	0.1518
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4027298.cif
81374	2013-04-15	cif/ Adding structures of 4027298 via cif-deposit CGI script.	4027298.cif