Crystallography Open Database

Information card for entry 4500184

Preview

Structure parameters

Formula	C17 H21 N O4
Calculated formula	C17 H21 N O4
SMILES	c1(ccc2cccc(c2c1)CCNC(=O)C)OC.CC(=O)O
Title of publication	Structures of Polymorphic Agomelatine and Its Cocrystals with Acetic Acid and Ethylene Glycol
Authors of publication	Zheng, Sai-Li; Chen, Jia-Mei; Zhang, Wei-Xiong; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	2
Pages of publication	466
a	12.5852 ± 0.0006 Å
b	8.8884 ± 0.0004 Å
c	17.8848 ± 0.0006 Å
α	90°
β	124.586 ± 0.002°
γ	90°
Cell volume	1647.07 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0592
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500184.cif
179532	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/01.	4500184.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500184.cif
34391	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500184 via cif-deposit CGI script.	4500184.cif