Crystallography Open Database

Information card for entry 4500507

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Structure parameters

Chemical name	3694-25-06 (209739)
Formula	C36 H42 N2 O6
Calculated formula	C36 H42 N2 O6
SMILES	N1CCNCC1.c1(O)ccc(cc1)/C=C/c1cc(OC)cc(OC)c1.c1(O)ccc(cc1)/C=C/c1cc(OC)cc(OC)c1
Title of publication	Improving the Poor Aqueous Solubility of Nutraceutical Compound Pterostilbene through Cocrystal Formation
Authors of publication	Bethune, Sarah J.; Schultheiss, Nate; Henck, Jan-Olav
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	7
Pages of publication	2817
a	5.2586 ± 0.0007 Å
b	11.7922 ± 0.0014 Å
c	51.155 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3172.1 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1713
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500507.cif
179536	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 4/50/05.	4500507.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500507.cif
34522	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500507 via cif-deposit CGI script.	4500507.cif