Crystallography Open Database

Information card for entry 4509156

Preview

Coordinates	4509156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2 O4
Calculated formula	C17 H20 N2 O4
SMILES	n1ccc(cc1)CCc1ccncc1.OC(=O)CCCC(=O)O
Title of publication	Synthesis and Structural Characterization of Cocrystals and Pharmaceutical Cocrystals: Mechanochemistry vs Slow Evaporation from Solution
Authors of publication	Weyna, David R.; Shattock, Tanise; Vishweshwar, Peddy; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	1106
a	12.295 ± 0.003 Å
b	11.166 ± 0.002 Å
c	24.421 ± 0.005 Å
α	90°
β	97.102 ± 0.004°
γ	90°
Cell volume	3326.9 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1132
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2321
Weighted residual factors for all reflections included in the refinement	0.259
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179627 (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 4/50/91.	4509156.cif
97141	2014-01-29	cif/ Adding structures of 4509156 via cif-deposit CGI script.	4509156.cif