Crystallography Open Database

Information card for entry 1503659

Preview

Coordinates	1503659.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-Dibenzyl-6-(butylamino)-1,3,5-triazine-2,4(1H,3H)-dione
Formula	C21 H24 N4 O2
Calculated formula	C21 H24 N4 O2
SMILES	O=C1N(C(=NC(=O)N1Cc1ccccc1)NCCCC)Cc1ccccc1
Title of publication	Traceless Solid-Phase Synthesis of 6-Amino- and 6-Hydroxyimino-1,3,5-triazine-2,4-diones and 1,3,5-Triazine-2,4,6-triones
Authors of publication	Kong, Kah-Hoe; Tan, Chong-Kiat; Lam, Yulin
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1050
a	8.7519 ± 0.0003 Å
b	16.8317 ± 0.0005 Å
c	25.6881 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3784.1 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.0807
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503659.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503659.cif
38847	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503659, 1503660 via cif-deposit CGI script.	1503659.cif