Crystallography Open Database

Information card for entry 4509155

Preview

Coordinates	4509155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N2 O2
Calculated formula	C14 H18 N2 O2
SMILES	c1(O)ccc(cc1)O.c1(C)nc(C)c(C)nc1C
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	7.566 ± 0.002 Å
b	9.218 ± 0.002 Å
c	10.001 ± 0.003 Å
α	90°
β	111.328 ± 0.005°
γ	90°
Cell volume	649.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0543
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	4509155.cif
97140	2014-01-29	cif/ Adding structures of 4509155 via cif-deposit CGI script.	4509155.cif