Crystallography Open Database

Information card for entry 7212585

Preview

Coordinates	7212585.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	205650
Formula	C31 H28 N2 O4
Calculated formula	C31 H28 N2 O4
SMILES	c12c(cccc1)C=Cc1c(cccc1)N2C(=O)N.c1(O)ccc(cc1)/C=C/c1cc(OC)cc(OC)c1
Title of publication	Nutraceutical cocrystals: utilizing pterostilbene as a cocrystal former
Authors of publication	Schultheiss, Nate; Bethune, Sarah; Henck, Jan-Olav
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	2436
a	38.809 ± 0.003 Å
b	5.3921 ± 0.0004 Å
c	26.7284 ± 0.0017 Å
α	90°
β	117.306 ± 0.003°
γ	90°
Cell volume	4970 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
180456 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/25.	7212585.cif
93131	2014-01-12	cif/ Adding structures of 7212583, 7212584, 7212585 via cif-deposit CGI script.	7212585.cif