Crystallography Open Database

Information card for entry 4503331

Preview

Coordinates	4503331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H52 O5
Calculated formula	C33 H52 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)O)C)C.c1(ccccc1)CCC
Title of publication	Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion Crystals with Aromatic Guests
Authors of publication	Aburaya, Kazuaki; Nakano, Kazunori; Sada, Kazuki; Yoswathananont, Nungruethai; Shigesato, Masashi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	1013
a	12.0907 ± 0.0005 Å
b	7.8788 ± 0.0003 Å
c	16.2614 ± 0.0007 Å
α	90°
β	109.618 ± 0.002°
γ	90°
Cell volume	1459.14 ± 0.1 Å³
Cell temperature	213.2 K
Number of distinct elements	3
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	0.0911
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	2.102
Diffraction radiation wavelength	1.5419 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4503331.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503331.cif
41494	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503331, 4503332, 4503333, 4503334, 4503335, 4503336, 4503337, 4503338 via cif-deposit CGI script.	4503331.cif