Crystallography Open Database

Information card for entry 4104903

Preview

Coordinates	4104903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 N6 O3
Calculated formula	C23 H30 N6 O3
SMILES	N#CC1=C(N)[C@@H]2[C@]3(NC(=O)NC2=O)CCC[C@H]3[C@@H]1c1ccc(N(C)C)cc1.N(C=O)(C)C.N#CC1=C(N)[C@H]2[C@@]3(NC(=O)NC2=O)CCC[C@@H]3[C@H]1c1ccc(N(C)C)cc1.N(C=O)(C)C
Title of publication	Four-Component Domino Reaction Leading to Multifunctionalized Quinazolines
Authors of publication	Bo Jiang; Shu-Jiang Tu; Parminder Kaur; Walter Wever; Guigen Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	11660 - 11661
a	7.2741 ± 0.0007 Å
b	11.956 ± 0.001 Å
c	13.775 ± 0.002 Å
α	93.247 ± 0.002°
β	97.858 ± 0.002°
γ	104.157 ± 0.003°
Cell volume	1145.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178795 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49.	4104903.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104903.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104903.cif
29934	2011-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4104903 via cif-deposit CGI script.	4104903.cif