Crystallography Open Database

Information card for entry 4500185

Preview

Coordinates	4500185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O2
Calculated formula	C15 H17 N O2
SMILES	O(c1cc2c(cccc2cc1)CCNC(=O)C)C
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	15.43 ± 0.0012 Å
b	9.2934 ± 0.0007 Å
c	20.8558 ± 0.0013 Å
α	90°
β	115.241 ± 0.004°
γ	90°
Cell volume	2705.1 ± 0.3 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	0.1061
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1988
Weighted residual factors for all reflections included in the refinement	0.2273
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179532 (current)	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.	4500185.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500185.cif
34392	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500185 via cif-deposit CGI script.	4500185.cif