Crystallography Open Database

Information card for entry 4503336

Preview

Coordinates	4503336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H47 Br O5
Calculated formula	C31 H47 Br O5
SMILES	Brc1cc(ccc1)C.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	12.047 ± 0.002 Å
b	8.151 ± 0.001 Å
c	15.856 ± 0.002 Å
α	90°
β	108.639 ± 0.003°
γ	90°
Cell volume	1475.3 ± 0.4 Å³
Cell temperature	296.2 K
Number of distinct elements	4
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	0.177
Weighted residual factors for all reflections included in the refinement	0.4436
Goodness-of-fit parameter for all reflections included in the refinement	1.946
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
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.	4503336.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503336.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.	4503336.cif