Crystallography Open Database

Information card for entry 4029154

Preview

Coordinates	4029154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl F N12
Calculated formula	C20 H18 Cl F N12
SMILES	Clc1c2ncnc1N(C)c1ncnc(N(C)c3ncnc(N(C)c4ncnc(N2C)c4F)c3)c1
Title of publication	Synthesis, Resolution, Structure, and Racemization of Inherently Chiral 1,3-Alternate Azacalix[4]pyrimidines: Quantification of Conformation Mobility.
Authors of publication	Li, Jiang-Tao; Wang, Li-Xia; Wang, De-Xian; Zhao, Liang; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	5
Pages of publication	2178 - 2188
a	21.074 ± 0.003 Å
b	21.074 ± 0.003 Å
c	4.5777 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2033 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.177
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178470 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/91.	4029154.cif
106731	2014-03-15	cif/ Adding structures of 4029154 via cif-deposit CGI script.	4029154.cif