Crystallography Open Database

Information card for entry 4026611

Preview

Coordinates	4026611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H18 Cl N3 O S
Calculated formula	C17.5 H18 Cl N3 O S
SMILES	s1c([C@H]2n3c(N[C@@H](c4ccccc4)[C@@H]2CO)ncc3)ccc1.ClCCl
Title of publication	Organocatalytic Asymmetric Domino Aza-Michael-Mannich Reaction: Synthesis of Tetrahydroimidazopyrimidine Derivatives
Authors of publication	Hong Li; Junling Zhao; Lili Zeng; Wenhui Hu
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8064 - 8069
a	13.5962 ± 0.0002 Å
b	9.71266 ± 0.00013 Å
c	14.3697 ± 0.0002 Å
α	90°
β	110.34 ± 0.0018°
γ	90°
Cell volume	1779.27 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026611.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026611.cif
39728	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026611 via cif-deposit CGI script.	4026611.cif