Crystallography Open Database

Information card for entry 4505887

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Structure parameters

Formula	C17 H21 N O5
Calculated formula	C17 H21 N O5
SMILES	c12cc(OC)ccc1cccc2CCNC(=O)C.OC(=O)CO
Title of publication	Improving the Solubility of Agomelatine via Cocrystals
Authors of publication	Yan, Yan; Chen, Jia-Mei; Geng, Na; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2226
a	13.3924 ± 0.0004 Å
b	7.1702 ± 0.0002 Å
c	18.008 ± 0.0005 Å
α	90°
β	111.24 ± 0.003°
γ	90°
Cell volume	1611.77 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0508
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4505887.cif
179594	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 4/50/58.	4505887.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505887.cif
57362	2012-05-18	cif/ Adding structures of 4505887 via cif-deposit CGI script.	4505887.cif