Crystallography Open Database

Information card for entry 7206989

7206988 << 7206989 >> 7206990

Preview

Coordinates	7206989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 N2 O3
Calculated formula	C14 H20 N2 O3
SMILES	O=C(Nc1ccccc1)CCCCCCC(=O)NO
Title of publication	A cocrystal is the key intermediates for the production of a new polymorph of Vorinostat
Authors of publication	Puigjaner, Cristina; Barbas, Rafael; Portell, Anna; Valverde, Ismael; Vila, Xavier; Alcobé, Xavier; Font-Bardia, Mercè; Prohens, Rafel
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	2
Pages of publication	362
a	15.027 ± 0.011 Å
b	5.096 ± 0.003 Å
c	18.258 ± 0.007 Å
α	90°
β	104.15 ± 0.03°
γ	90°
Cell volume	1355.7 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
180400 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/69.	7206989.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206989.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206989.cif
32455	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 7206988, 7206989, 7206990, 7206991 via cif-deposit CGI script.	7206989.cif