Crystallography Open Database

Information card for entry 4121366

Preview

Coordinates	4121366.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	R-Ga4-CZ
Chemical name	toste73
Formula	C444 H672 Ga4 K12 N24 O102
Calculated formula	C228 H240 Ga4 N24 O48
SMILES	c12c3ccc(c1O[Ga]145(Oc6c(O4)c(ccc6C(=O)N[C@H](C)C(C)(C)C)C(=O)Nc4c6cccc(NC(=O)c7c8c(c(cc7)C(=O)N[C@@H](C(C)(C)C)C)O[Ga]79%10(O8)Oc8c(ccc(c8O7)C(=O)N[C@H](C)C(C)(C)C)C(=O)Nc7c8cccc(NC(=O)c%11c%12c(c(cc%11)C(=O)N[C@@H](C(C)(C)C)C)O[Ga]%11%13(O%12)(Oc%12c(ccc(c%12O%11)C(=O)N[C@H](C)C(C)(C)C)C(=O)Nc%11c%12cccc(NC3=O)c%12ccc%11)Oc3c(ccc(c3O%13)C(=O)Nc3c%11cccc(NC(=O)c%12c%13O[Ga]%14%15(Oc%16c(ccc(c%16O%14)C(=O)N[C@@H](C(C)(C)C)C)C(=O)Nc%14cccc%16c%14cccc%16NC(=O)c%14ccc(C(=O)N[C@H](C)C(C)(C)C)c(O1)c%14O5)(Oc1c(ccc(c1O%15)C(=O)N[C@@H](C(C)(C)C)C)C(=O)Nc1cccc5c1cccc5NC(=O)c1ccc(c(O9)c1O%10)C(=O)N[C@H](C)C(C)(C)C)Oc%13c(cc%12)C(=O)N[C@@H](C(C)(C)C)C)c%11ccc3)C(=O)N[C@H](C)C(C)(C)C)c8ccc7)c6ccc4)O2)C(=O)N[C@@H](C(C)(C)C)C
Title of publication	Chiral Amide Directed Assembly of a Diastereo- and Enantiopure Supramolecular Host and its Application to Enantioselective Catalysis of Neutral Substrates
Authors of publication	Chen Zhao; Qing-Fu Sun; William M. Hart-Cooper; Antonio G. DiPasquale; F. Dean Toste; Robert G. Bergman; Kenneth N. Raymond
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18802 - 18805
a	25.5125 ± 0.0013 Å
b	25.5125 ± 0.0013 Å
c	67.262 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	37915 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0915
Weighted residual factors for significantly intense reflections	0.2541
Weighted residual factors for all reflections included in the refinement	0.2584
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4121366.cif
179015	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121366.cif
107570	2014-03-20	cif/ Adding structures of 4121366 via cif-deposit CGI script.	4121366.cif