Crystallography Open Database

Information card for entry 7113592

Preview

Coordinates	7113592.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	paracetamol monomethanolate
Chemical name	paracetamol monomethanolate
Formula	C9 H13 N O3
Calculated formula	C9 H13 N O3
SMILES	Oc1ccc(NC(=O)C)cc1.OC
Title of publication	Pressure-induced formation of a solvate of paracetamol
Authors of publication	Fabbiani, Francesca P. A.; Allan, David R.; Dawson, Alice; David, William I. F.; McGregor, Pamela A.; Oswald, Iain D. H.; Parsons, Simon; Pulham, Colin R.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	24
Pages of publication	3004 - 3005
a	7.63 ± 0.002 Å
b	17.209 ± 0.003 Å
c	7.371 ± 0.0011 Å
α	90°
β	115.52 ± 0.03°
γ	90°
Cell volume	873.4 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
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	0.1848
Residual factor for significantly intense reflections	0.1347
Weighted residual factors for all reflections	0.2161
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.2161
Goodness-of-fit parameter for all reflections included in the refinement	0.9312
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103910
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209760 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7103910, 7113592. Marking entry 7113592 as a duplicate of entry 7103910.	7113592.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113592.cif
115148	2014-06-02	cif/ Adding structures of 7113592 via cif-deposit CGI script.	7113592.cif