Crystallography Open Database

Information card for entry 7152449

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Structure parameters

Formula	C43 H62 N2 O5
Calculated formula	C43 H62 N2 O5
SMILES	O[C@@H](c1c2c(ncc1)cccc2)[C@@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C.O[C@H]1C[C@@H]2[C@](CC1)([C@@H]1[C@@H](CC2)[C@H]2[C@]([C@@H](O)C1)([C@H](CC2)[C@@H](CCC(=O)[O-])C)C)C
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	9.3208 ± 0.0004 Å
b	14.1964 ± 0.0006 Å
c	29.1726 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3860.2 ± 0.3 Å³
Cell temperature	213.1 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	0.0613
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152449.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.	7152449.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152449.cif
64385	2012-08-12	cif/ Adding structures of 7152448, 7152449, 7152450, 7152451, 7152452 via cif-deposit CGI script.	7152449.cif