Crystallography Open Database

Information card for entry 2311156

Preview

Structure parameters

Chemical name	2-[1-(4-Bromophenyl)-3-hydroxy-3-(4-methoxyphenyl)propyl]cyclohexanol
Formula	C22 H27 Br O3
Calculated formula	C22 H27 Br O3
SMILES	Brc1ccc(cc1)[C@@H]([C@@H]1CCCC[C@@H]1O)C[C@@H](O)c1ccc(OC)cc1.Brc1ccc(cc1)[C@H]([C@H]1CCCC[C@H]1O)C[C@H](O)c1ccc(OC)cc1
Title of publication	2-[1-(4-Bromo-phen-yl)-3-hy-droxy-3-(4-meth-oxy-phen-yl)prop-yl]cyclo-hexa-nol.
Authors of publication	Celik, Ismail; Akkurt, Mehmet; Gezegen, Hayreddin; Uremiş, Muhammed M; Duteanu, Narcis
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 7
Pages of publication	o1091 - 2
a	23.2993 ± 0.0014 Å
b	10.9282 ± 0.0005 Å
c	22.3632 ± 0.0011 Å
α	90°
β	133.032 ± 0.003°
γ	90°
Cell volume	4162.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1276
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1696
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311156.cif
245628	2019-12-25	cif/ Adding structures of 2311156 via cif-deposit CGI script.	2311156.cif