Crystallography Open Database

Information card for entry 7212583

Preview

Coordinates	7212583.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	215077 (3694-81-02)
Formula	C24 H26 N4 O5
Calculated formula	C24 H26 N4 O5
SMILES	N1(C)C(=O)N(C)c2c(C1=O)n(C)cn2.c1(OC)cc(OC)cc(c1)/C=C/c1ccc(O)cc1
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	17.4139 ± 0.0011 Å
b	13.3693 ± 0.0008 Å
c	18.4844 ± 0.001 Å
α	90°
β	90.492 ± 0.002°
γ	90°
Cell volume	4303.2 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0935
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.1833
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	7212583.cif
93131	2014-01-12	cif/ Adding structures of 7212583, 7212584, 7212585 via cif-deposit CGI script.	7212583.cif