Crystallography Open Database

Information card for entry 1520119

1520118 << 1520119 >> 1520120

Preview

Coordinates	1520119.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sinapic Acid + Nicotinamide
Formula	C17 H18 N2 O6
Calculated formula	C17 H18 N2 O6
SMILES	c1(cc(c(c(c1)OC)O)OC)/C=C/C(=O)O.n1cc(ccc1)C(=O)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	4.9109 ± 0.0011 Å
b	9.1732 ± 0.0018 Å
c	18.814 ± 0.004 Å
α	99.563 ± 0.007°
β	94.601 ± 0.007°
γ	90.531 ± 0.007°
Cell volume	832.9 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1262
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
143379 (current)	2015-07-10	cif/ Updating files of 1520118, 1520119, 1520120, 1520121, 1520122 Original log message: Adding full bibliography for 1520118--1520122.cif.	1520119.cif
137564	2015-05-30	cif/ Adding structures of 1520118, 1520119, 1520120, 1520121, 1520122 via cif-deposit CGI script.	1520119.cif