Crystallography Open Database

Information card for entry 4503335

Preview

Structure parameters

Formula	C30 H44 Br Cl O5
Calculated formula	C30 H44 Br Cl O5
SMILES	Brc1cc(Cl)ccc1.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
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	11.9854 ± 0.0007 Å
b	8.089 ± 0.0006 Å
c	15.847 ± 0.001 Å
α	90°
β	108.35 ± 0.003°
γ	90°
Cell volume	1458.24 ± 0.17 Å³
Cell temperature	213.2 K
Number of distinct elements	5
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	0.0751
Weighted residual factors for all reflections included in the refinement	0.2047
Goodness-of-fit parameter for all reflections included in the refinement	2.259
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503335.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4503335.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503335.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.	4503335.cif