Crystallography Open Database

Information card for entry 7218717

Preview

Coordinates	7218717.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	melatoninpimelic acid cocrystal
Formula	C20 H28 N2 O6
Calculated formula	C20 H28 N2 O6
SMILES	OC(=O)CCCCCC(=O)O.O=C(NCCc1c2cc(OC)ccc2[nH]c1)C
Title of publication	Thermodynamics and preliminary pharmaceutical characterization of a melatonin‒pimelic acid cocrystal prepared by a melt crystallization method
Authors of publication	Yan, Yan; Chen, Jia-Mei; Lu, Tong-Bu
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	612
a	5.2497 ± 0.0003 Å
b	49.977 ± 0.002 Å
c	7.6897 ± 0.0005 Å
α	90°
β	104.573 ± 0.006°
γ	90°
Cell volume	1952.6 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0623
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180518 (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 7/21/87.	7218717.cif
133193	2015-03-06	cif/ Updating files of 7218717 Original log message: Adding full bibliography for 7218717.cif.	7218717.cif
126650	2014-11-08	cif/ Adding structures of 7218717 via cif-deposit CGI script.	7218717.cif