Crystallography Open Database

Information card for entry 7210139

Preview

Coordinates	7210139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 N4 O5
Calculated formula	C30 H34 N4 O5
SMILES	Oc1ccc(NC(=O)C)cc1.Oc1ccc(NC(=O)C)cc1.n1ccc(cc1)/C=C/c1ccncc1.OCC
Title of publication	‘Masked synthons’ in crystal engineering: insulated components in acetaminophen cocrystal hydrates
Authors of publication	Sander, John R. G.; Bučar, Dejan-Krešimir; Henry, Rodger F.; Giangiorgi, Brittany N.; Zhang, Geoff G. Z.; MacGillivray, Leonard R.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	4816
a	8.835 ± 0.003 Å
b	10.724 ± 0.003 Å
c	15.174 ± 0.004 Å
α	91.638 ± 0.004°
β	100.515 ± 0.004°
γ	106.191 ± 0.004°
Cell volume	1352.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1757
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
180432 (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 7/21/01.	7210139.cif
87041	2013-07-13	cif/ Adding structures of 7210136, 7210137, 7210138, 7210139 via cif-deposit CGI script.	7210139.cif