Crystallography Open Database

Information card for entry 4512591

Preview

Coordinates	4512591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N4 O2
Calculated formula	C22 H24 N4 O2
SMILES	O1CCN(CCNC2=N/C(=C\c3ccccc3)C(=O)N2c2ccccc2)CC1
Title of publication	Unprecedented one-pot chemocontrolled entry to thioxoimidazolidinones and aminoimidazolones: synthesis of kinase inhibitor leucettamine B.
Authors of publication	Selvaraju, Manikandan; Sun, Chung-Ming
Journal of publication	ACS combinatorial science
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	182 - 189
a	16.1623 ± 0.0009 Å
b	17.5366 ± 0.0011 Å
c	13.8202 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3917.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512591.cif
134722	2015-04-04	cif/ Updating files of 4512591, 4512592 Original log message: Adding full bibliography for 4512591--4512592.cif.	4512591.cif
130348	2015-02-04	cif/ Adding structures of 4512591 via cif-deposit CGI script.	4512591.cif