Crystallography Open Database

Information card for entry 7152451

Preview

Coordinates	7152451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H80 N2 O10
Calculated formula	C51 H80 N2 O10
SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.O[C@H]([C@@H]1[NH+]2C[C@H](C=C)[C@@H](CC2)C1)c1ccnc2c1cccc2.O1CCOCC1.O1CCOCC1.O.O
Title of publication	Construction of multi-component supramolecular architectures of bile acids and cinchona alkaloids through helical-pitch-synchronized crystallization.
Authors of publication	Sasaki, Toshiyuki; Shizuki, Norie; Hiraishi, Eri; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	30
Pages of publication	5985 - 5992
a	11.406 ± 0.0006 Å
b	7.8884 ± 0.0004 Å
c	27.0427 ± 0.0014 Å
α	90°
β	96.296 ± 0.003°
γ	90°
Cell volume	2418.5 ± 0.2 Å³
Cell temperature	93.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.2553
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7152451.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152451.cif
64385	2012-08-12	cif/ Adding structures of 7152448, 7152449, 7152450, 7152451, 7152452 via cif-deposit CGI script.	7152451.cif