Crystallography Open Database

Information card for entry 7152208

Preview

Coordinates	7152208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H41 N3 O6
Calculated formula	C38 H41 N3 O6
SMILES	[O-]C(=O)C[C@H](NC(=O)c1cc2c(cc1)cccc2)C(=O)[O-].O[C@@H](c1ccc(C)cc1)C.[NH3+][C@@H](c1ccccc1)[C@H]([NH3+])c1ccccc1
Title of publication	Enantioseparation of 1-arylethanols via a supramolecular chiral host consisting of N-(2-naphthoyl)-l-aspartic acid and an achiral diamine.
Authors of publication	Kodama, Koichi; Kanno, Ayaka; Sekine, Eriko; Hirose, Takuji
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	9
Pages of publication	1877 - 1882
a	5.66 ± 0.002 Å
b	9.583 ± 0.004 Å
c	15.456 ± 0.006 Å
α	94.113 ± 0.005°
β	92.683 ± 0.005°
γ	96.361 ± 0.005°
Cell volume	829.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0972
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.2314
Weighted residual factors for all reflections included in the refinement	0.2513
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
180308 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/22.	7152208.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152208.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7152208.cif
33595	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 7152207, 7152208 via cif-deposit CGI script.	7152208.cif