Crystallography Open Database

Information card for entry 2023174

2023173 << 2023174 >> 2023175

Preview

Coordinates	2023174.cif
Original IUCr paper	HTML

Structure parameters

Common name	1,2,3,4-Tetrahydroisoquinolinium D-hydrogen tartrate monohydrate
Chemical name	1,2,3,4-Tetrahydroisoquinolin-2-ium (2<i>S</i>,3<i>S</i>)-3-carboxy-2,3-dihydroxypropanoate monohydrate
Formula	C13 H19 N O7
Calculated formula	C13 H19 N O7
Title of publication	Crystal structure of 1,2,3,4-tetra-hydro-isoquinolin-2-ium (2<i>S</i>,3<i>S</i>)-3-carb-oxy-2,3-di-hydroxy-propano-ate monohydrate.
Authors of publication	Seidel, Rüdiger W; Kolev, Tsonko M.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	763 - 766
a	7.0695 ± 0.0003 Å
b	7.4842 ± 0.0003 Å
c	26.9573 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1426.3 ± 0.1 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
293990 (current)	2024-08-07	cif/ Updating files of 2023174 Original log message: Adding full bibliography for 2023174.cif.	2023174.cif
292525	2024-06-22	cif/ Adding structures of 2023174 via cif-deposit CGI script.	2023174.cif