Crystallography Open Database

Information card for entry 4505302

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Structure parameters

Formula	C50 H84 O13
Calculated formula	C50 H76 O13
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)CC(=O)O)C)C.O1CCCC1.O
Title of publication	Systematic Structural Study of Asymmetric Supramolecular Assembly by a Series of Bile Acid Derivatives with Different Side-Chain Lengths
Authors of publication	Kato, Kazuaki; Sugahara, Michihiro; Tohnai, Norimitsu; Sada, Kazuki; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	2
Pages of publication	263
a	10.834 ± 0.003 Å
b	15.354 ± 0.006 Å
c	7.745 ± 0.004 Å
α	93.77 ± 0.02°
β	109 ± 0.03°
γ	79.99 ± 0.02°
Cell volume	1199.6 ± 0.9 Å³
Cell temperature	213.2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505302.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.	4505302.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505302.cif
51381	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505301, 4505302, 4505303, 4505304, 4505305, 4505306 via cif-deposit CGI script.	4505302.cif