Crystallography Open Database

Information card for entry 4028754

Preview

Coordinates	4028754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95.5 H110 N4 O9
Calculated formula	C95.493 H108.064 N4 O9
SMILES	c12cc(c(c(c1[O-])/C=[NH+]/Cc1ccccc1)O)[C@@H](CC(C)C)c1cc(c(c(c1[O-])/C=[NH+]/Cc1ccccc1)O)[C@@H](CC(C)C)c1cc(c(c(c1[O-])/C=[NH+]/Cc1ccccc1)O)[C@@H](CC(C)C)c1cc(c(c(c1[O-])/C=[NH+]/Cc1ccccc1)O)[C@H]2CC(C)C.CCO.c1c(cccc1)C.c1cccc(c1)C.c1cc(ccc1)C
Title of publication	Inherently Chiral Iminoresorcinarenes through Regioselective Unidirectional Tautomerization
Authors of publication	Marcin Grajda; Michał Wierzbicki; Piotr Cmoch; Agnieszka Szumna
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11597 - 11601
a	15.3492 ± 0.0003 Å
b	15.621 ± 0.0004 Å
c	17.0234 ± 0.0002 Å
α	89.136 ± 0.002°
β	80.277 ± 0.002°
γ	86.364 ± 0.002°
Cell volume	4014.93 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0882
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2447
Weighted residual factors for all reflections included in the refinement	0.2527
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4028754.cif
95083	2014-01-28	cif/ Adding structures of 4028754 via cif-deposit CGI script.	4028754.cif