Crystallography Open Database

Information card for entry 4509150

Preview

Coordinates	4509150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 N2 O6
Calculated formula	C40 H38 N2 O6
SMILES	n1ccc(cc1)/C=C/c1ccncc1.OC(=O)[C@H](c1cc2ccc(OC)cc2cc1)C.OC(=O)[C@H](c1cc2ccc(OC)cc2cc1)C
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	5.7645 ± 0.0016 Å
b	7.607 ± 0.002 Å
c	19.109 ± 0.005 Å
α	84.851 ± 0.005°
β	83.797 ± 0.005°
γ	89.241 ± 0.005°
Cell volume	829.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4509150.cif
97135	2014-01-29	cif/ Adding structures of 4509150 via cif-deposit CGI script.	4509150.cif