Crystallography Open Database

Information card for entry 4505888

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Structure parameters

Formula	C21 H23 N3 O3
Calculated formula	C21 H23 N3 O3
SMILES	O=C(c1ccncc1)N.O=C(NCCc1c2cc(OC)ccc2ccc1)C
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	7.9754 ± 0.0001 Å
b	8.9243 ± 0.0002 Å
c	27.785 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1977.59 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4505888.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.	4505888.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505888.cif
57363	2012-05-18	cif/ Adding structures of 4505888 via cif-deposit CGI script.	4505888.cif