Crystallography Open Database

Information card for entry 1574436

Preview

Coordinates	1574436.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	nicotinamide_methyl gallate
Formula	C14 H14 N2 O6
Calculated formula	C14 H14 N2 O6
SMILES	Oc1cc(cc(O)c1O)C(=O)OC.O=C(N)c1cccnc1
Title of publication	High-Throughput Encapsulated Nanodroplet Screening for Accelerated Co-Crystal Discovery
Authors of publication	Metherall, Jessica Page; Corner, Philip A.; McCabe, James Francis; Probert, Michael; Hall, Michael John
Journal of publication	Chemical Science
Year of publication	2025
a	5.198 ± 0.0003 Å
b	7.7142 ± 0.0004 Å
c	16.8659 ± 0.0008 Å
α	85.429 ± 0.004°
β	88.957 ± 0.004°
γ	83.901 ± 0.004°
Cell volume	670.3 ± 0.06 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.0537
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299352 (current)	2025-04-23	cif/ Adding structures of 1574434, 1574435, 1574436, 1574437, 1574438, 1574439, 1574440, 1574441, 1574442, 1574443, 1574444, 1574445, 1574446, 1574447, 1574448, 1574449, 1574450, 1574451, 1574452, 1574453, 1574454, 1574455, 1574456, 1574457, 1574458, 1574459, 1574460, 1574461, 1574462, 1574463 via cif-deposit CGI script.	1574436.cif