Crystallography Open Database

Information card for entry 7211137

Preview

Coordinates	7211137.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phenacetin hemi hydrobromide
Formula	C20 H27 Br N2 O4
Calculated formula	C20 H27 Br N2 O4
SMILES	O(c1ccc(NC(=[OH+])C)cc1)CC.O(CC)c1ccc(NC(=O)C)cc1.[Br-]
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	13.3 ± 0.0007 Å
b	12.1554 ± 0.0007 Å
c	28.501 ± 0.0014 Å
α	90°
β	111.742 ± 0.002°
γ	90°
Cell volume	4279.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	7211137.cif
125318	2014-10-14	cif/7 Fixing some Z values and formulae	7211137.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.	7211137.cif