Crystallography Open Database

Information card for entry 2023480

2023479 << 2023480 >> 2023481

Preview

Coordinates	2023480.cif
Original IUCr paper	HTML

Structure parameters

Common name	Ketorolac tromethamine
Chemical name	1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium 5-benzoyl-2,3-dihydro-1<i>H</i>-pyrrolizine-1-carboxylate
Formula	C19 H24 N2 O6
Calculated formula	C19 H24 N2 O6
SMILES	[O-]C(=O)C1CCn2c(ccc12)C(=O)c1ccccc1.OCC([NH3+])(CO)CO
Title of publication	Crystal structure and Hirshfeld surface analysis of ketorolac tromethamine.
Authors of publication	Shaposhnyk, Anna M.; Rudiuk, Vitalii V.; Baumer, Vyacheslav N.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 5
Pages of publication	433 - 437
a	20.3154 ± 0.0013 Å
b	6.6466 ± 0.0004 Å
c	28.077 ± 0.0015 Å
α	90°
β	96.389 ± 0.006°
γ	90°
Cell volume	3767.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0904
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
299937 (current)	2025-06-03	cif/ Updating files of 2023480 Original log message: Adding full bibliography for 2023480.cif.	2023480.cif
299399	2025-04-25	cif/ Adding structures of 2023480 via cif-deposit CGI script.	2023480.cif