Crystallography Open Database

Information card for entry 4510169

Preview

Coordinates	4510169.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	214544 (3709-57-04)
Formula	C15 H14 N2 O4
Calculated formula	C15 H14 N2 O4
SMILES	c1(ccc(O)cc1)/C=C/C(=O)O.n1cc(ccc1)C(=O)N
Title of publication	Polymorphic Cocrystals of Nutraceutical Compoundp-Coumaric Acid with Nicotinamide: Characterization, Relative Solid-State Stability, and Conversion to Alternate Stoichiometries
Authors of publication	Bevill, Melanie J.; Vlahova, Petinka I.; Smit, Jared P.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1438
a	15.5106 ± 0.001 Å
b	6.2871 ± 0.0004 Å
c	14.1238 ± 0.001 Å
α	90°
β	106.086 ± 0.003°
γ	90°
Cell volume	1323.38 ± 0.15 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4510169.cif
106395	2014-03-15	cif/ Adding structures of 4510169 via cif-deposit CGI script.	4510169.cif