Crystallography Open Database

Information card for entry 1520120

1520119 << 1520120 >> 1520121

Preview

Coordinates	1520120.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sinapic Acid + 4-Pyridinecarbonitrile
Formula	C17 H16 N2 O5
Calculated formula	C17 H16 N2 O5
SMILES	c1(cc(c(c(c1)OC)O)OC)/C=C/C(=O)O.n1ccc(cc1)C#N
Title of publication	Novel co-crystals of the nutraceutical sinapic acid
Authors of publication	Sinha, A. S.; Rao Khandavilli, U. B.; O'Connor, E. L.; Deadman, B. J.; Maguire, A. R.; Lawrence, S. E.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	26
Pages of publication	4832
a	14.893 ± 0.003 Å
b	31.878 ± 0.006 Å
c	6.5992 ± 0.0014 Å
α	90°
β	95.192 ± 0.004°
γ	90°
Cell volume	3120.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0938
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
171653 (current)	2015-12-20	cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4.	1520120.cif
143379	2015-07-10	cif/ Updating files of 1520118, 1520119, 1520120, 1520121, 1520122 Original log message: Adding full bibliography for 1520118--1520122.cif.	1520120.cif
137564	2015-05-30	cif/ Adding structures of 1520118, 1520119, 1520120, 1520121, 1520122 via cif-deposit CGI script.	1520120.cif