Crystallography Open Database

Information card for entry 4032007

4032006 << 4032007 >> 4032008

Preview

Coordinates	4032007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N3 O3
Calculated formula	C21 H19 N3 O3
SMILES	c1n(C)c(c2n(C)c(nc2C(=O)c2occc2)c2ccccc2OC)cc1
Title of publication	One-Pot Synthesis of 2,4,5-Trisubstituted Imidazoles via [2 + 2 + 1] Cycloannulation of 1,3-Bishet(aryl)-monothio-1,3-diketones, α-Substituted Methylamines and Sodium Nitrite through α-Nitrosation of Enaminones.
Authors of publication	Yugandar, S.; Konda, S.; Parameshwarappa, G.; Ila, H.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	13
Pages of publication	5606 - 5622
a	11.4995 ± 0.0004 Å
b	11.1353 ± 0.0003 Å
c	15.3917 ± 0.0005 Å
α	90°
β	109.315 ± 0.001°
γ	90°
Cell volume	1859.98 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0856
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1793
Weighted residual factors for all reflections included in the refinement	0.2163
Goodness-of-fit parameter for all reflections included in the refinement	1.201
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
184158 (current)	2016-07-04	cif/ Adding structures of 4032006, 4032007 via cif-deposit CGI script.	4032007.cif