Crystallography Open Database

Information card for entry 1574434

Preview

Coordinates	1574434.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	nicotinamide_3-hydroxy-2-napthoic acid
Formula	C17 H14 N2 O4
Calculated formula	C17 H14 N2 O4
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	25.4599 ± 0.001 Å
b	4.8787 ± 0.0002 Å
c	23.7344 ± 0.0009 Å
α	90°
β	107.608 ± 0.004°
γ	90°
Cell volume	2810 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1574434.cif