Crystallography Open Database

Information card for entry 1574441

Preview

Coordinates	1574441.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	caffeine_3-hydroxy-2-naphthoic acid
Formula	C19 H18 N4 O5
Calculated formula	C19 H18 N4 O5
SMILES	O=C1N(C(=O)N(C)c2ncn(c12)C)C.OC(=O)c1c(O)cc2ccccc2c1
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	9.0412 ± 0.0005 Å
b	24.4254 ± 0.001 Å
c	8.6209 ± 0.0005 Å
α	90°
β	116.71 ± 0.007°
γ	90°
Cell volume	1700.65 ± 0.19 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0427
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1574441.cif