Crystallography Open Database

Information card for entry 1520118

1520117 << 1520118 >> 1520119

Preview

Coordinates	1520118.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sinapic Acid
Formula	C11 H12 O5
Calculated formula	C11 H12 O5
SMILES	c1(cc(c(c(c1)OC)O)OC)/C=C/C(=O)O
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	4.7531 ± 0.0007 Å
b	15.683 ± 0.002 Å
c	14.17 ± 0.002 Å
α	90°
β	90.383 ± 0.003°
γ	90°
Cell volume	1056.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.301
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
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	1520118.cif
143379	2015-07-10	cif/ Updating files of 1520118, 1520119, 1520120, 1520121, 1520122 Original log message: Adding full bibliography for 1520118--1520122.cif.	1520118.cif
137564	2015-05-30	cif/ Adding structures of 1520118, 1520119, 1520120, 1520121, 1520122 via cif-deposit CGI script.	1520118.cif