Crystallography Open Database

Information card for entry 7211138

Preview

Coordinates	7211138.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phenacetin hydrobromide trihydrate
Formula	C20 H33 Br2 N2 O7
Calculated formula	C20 H33 Br2 N2 O7
SMILES	[Br-].[Br-].[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	6.8379 ± 0.0008 Å
b	13.72 ± 0.0016 Å
c	14.2131 ± 0.0017 Å
α	76.208 ± 0.002°
β	77.572 ± 0.002°
γ	87.122 ± 0.002°
Cell volume	1264.6 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0417
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7211138.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.	7211138.cif