Crystallography Open Database

Information card for entry 2240689

Preview

Structure parameters

Chemical name	1-{3-Acetyl-2-(4-chlorophenyl)-6-hydroxy-4-[(2-hydroxypropyl)amino]-6-methylcyclohex-3-en-1-yl}ethanone
Formula	C20 H26 Cl N O4
Calculated formula	C20 H26 Cl N O4
SMILES	Clc1ccc([C@@H]2[C@H]([C@@](O)(CC(=C2C(=O)C)NC[C@H](O)C)C)C(=O)C)cc1
Title of publication	Crystal structure of 1-{3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-[(2-hydroxypropyl)amino]-6-methylcyclohex-3-en-1-yl}ethanone
Authors of publication	Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	o369 - o370
a	5.549 ± 0.0002 Å
b	8.7759 ± 0.0003 Å
c	19.4428 ± 0.0006 Å
α	90°
β	92.815 ± 0.002°
γ	90°
Cell volume	945.67 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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 all reflections	0.068
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181906 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06	2240689.cif 2240689.hkl
136471	2015-05-13	cif/ hkl/ Adding structures of 2240689 via cif-deposit CGI script.	2240689.cif 2240689.hkl