Crystallography Open Database

Information card for entry 4503340

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Structure parameters

Formula	C30 H46 I N O4
Calculated formula	C30 H46 I N O4
SMILES	Ic1ccccc1.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
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	12.0802 ± 0.0005 Å
b	7.9072 ± 0.0003 Å
c	16.411 ± 0.0008 Å
α	90°
β	112.028 ± 0.0019°
γ	90°
Cell volume	1453.16 ± 0.11 Å³
Cell temperature	213.1 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	0.1715
Weighted residual factors for all reflections included in the refinement	0.4698
Goodness-of-fit parameter for all reflections included in the refinement	1.226
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
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.	4503340.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.	4503340.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503340.cif
41495	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503339, 4503340, 4503341, 4503342, 4503343, 4503344, 4503345, 4503346, 4503347, 4503348, 4503349, 4503350, 4503351, 4503352, 4503353, 4503354, 4503355, 4503356 via cif-deposit CGI script.	4503340.cif