Crystallography Open Database

Information card for entry 7211136

Preview

Coordinates	7211136.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phenacetin hydrochloride salt trihydrate
Formula	C20 H33 Cl2 N2 O7
Calculated formula	C20 H33 Cl2 N2 O7
SMILES	[Cl-].[Cl-].[OH3+].O(c1ccc(NC(=[OH+])C)cc1)CC.O(c1ccc(NC(=O)C)cc1)CC.O.O
Title of publication	Synthon preference in O-protonated amide crystals ‒ dominance of short strong hydrogen bonds
Authors of publication	Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	44
Pages of publication	8941
a	6.7923 ± 0.0004 Å
b	13.4759 ± 0.0008 Å
c	14.1913 ± 0.0008 Å
α	76.127 ± 0.001°
β	77.312 ± 0.001°
γ	87.962 ± 0.001°
Cell volume	1230.08 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1715
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	1.315
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
180442 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/11.	7211136.cif
90212	2013-11-17	cif/ Adding structures of 7211127, 7211128, 7211129, 7211130, 7211131, 7211132, 7211133, 7211134, 7211135, 7211136, 7211137, 7211138 via cif-deposit CGI script.	7211136.cif