Crystallography Open Database

Information card for entry 4500508

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Structure parameters

Chemical name	213357 (3694-54-01)
Formula	C21 H24 O7
Calculated formula	C21 H24 O7
SMILES	C(=O)(O)CCCC(=O)O.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	7.2644 ± 0.0003 Å
b	32.8801 ± 0.0016 Å
c	7.9819 ± 0.0004 Å
α	90°
β	96 ± 0.002°
γ	90°
Cell volume	1896.07 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.066
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4500508.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.	4500508.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500508.cif
34523	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500508 via cif-deposit CGI script.	4500508.cif