Crystallography Open Database

Information card for entry 7113230

Preview

Coordinates	7113230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H59 N O5
Calculated formula	C32 H59 N O5
SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)N)C)C.O[C@H](C(C)(C)C)CCC
Title of publication	Dependence of the enantioselectivity on reversion of layer directions in cholamide inclusion compounds
Authors of publication	Aburaya, Kazuaki; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	41
Pages of publication	4257 - 4259
a	9.165 ± 0.002 Å
b	16.668 ± 0.003 Å
c	20.548 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3139 ± 1.1 Å³
Cell temperature	93.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	0.564
Diffraction radiation wavelength	1.5419 Å
Diffraction radiation type	CuKα
Duplicate of	7102209
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210747 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7102208-7102209, 7113229-7113230. Marking entries 7113229-7113230 as duplicates of entries 7102208-7102209.	7113230.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113230.cif
113394	2014-05-12	cif/ Adding structures of 7113229, 7113230 via cif-deposit CGI script.	7113230.cif